Molconn-Z 4.00 Manual: Toolkit Programmers Guide

Molconn-Z Toolkit Programmers Guide

Molconn-Z Objects

Molconn-Z Creation

eslc_molecule_create_molconnz

Create a molconnz data object associated with the defined molecule (handle) and add it to the registered molconnz objects list.

form

int eslc_molecule_create_molconnz ( ehandle molecule_handle, ehandle *molconnz_handle )
input

molecule_handle
output

molconnz_handle
return

TRUE:success

FALSE:failure

eslc_init_molconnz

Initialize the molconnz data object. Note that certain calculational setup parameters must be set after this toolkit call is issued, but before the eslc_run_molconnz call is issued.

form

int eslc_init_molconnz ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_run_molconnz

Execute the molconnz alogrithms using the current setup parameters and initialized data structures. Errors as described in mczerror.html or molconnz.h are passed as the return.

form

int eslc_run_molconnz ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

Specific failure integer error code

zero:success (no errors)

eslc_delete_molconnz

Delete a molconnz data object and all underlying data objects and remove it from the registered molconnz objects list.

form

int eslc_delete_molconnz ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_molecule_extract_disconnectedgraph

Given a disconnected graph, i.e., a salt molecule with 2 or more components (ions), build two new molecule objects from the fragment containing atom 1 and from the remaining molecule.

form

int eslc_molconnz_molecule_extract_disconnectedgraph ( ehandle molconnz_handle_orig, ehandle *molecule_handle_extract, ehandle *molecule_handle_remainder ) input

molconnz_handle_orig
output

molecule_handle_extract

molecule_handle_remainder
return

TRUE:success

FALSE:failure

Molconn-Z Attributes

eslc_molconnz_get_molecule

Get the handle for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_get_molecule ( ehandle molconnz_handle, ehandle *molecule_handle )
input

molconnz_handle
output

molecule_handle
return

TRUE:success

FALSE:failure

eslc_molconnz_set_symmetryperception_on

Set the symmetry perception switch to TRUE so that symmetry-related molconnz parameters are calculated.

form

int eslc_molconnz_set_symmetryperception_on ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_set_symmetryperception_off

Set the symmetry perception switch to FALSE so that symmetry-related molconnz parameters are not calculated.

form

int eslc_molconnz_set_symmetryperception_off ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_get_symmetryperception

Get the state of the symmetry perception switch.

form

int eslc_molconnz_get_symmetryperception ( ehandle molconnz_handle, int *symmetryperception )
input

molconnz_handle
output

symmetryperception
return

TRUE:success

FALSE:failure

eslc_molconnz_get_atomcount

Get nvx, the count of atoms in the molconnz/molecule data object.

form

int eslc_molconnz_get_atomcount ( ehandle molconnz_handle, int *atomcount )
input

molconnz_handle
output

atomcount
return

TRUE:success

FALSE:failure

eslc_molconnz_get_elementcount

Get nelem, the count of elements in the molconnz/molecule data object.

form

int eslc_molconnz_get_elementcount ( ehandle molconnz_handle, int *elementcount )
input

molconnz_handle
output

elementcount
return

TRUE:success

FALSE:failure

eslc_molconnz_get_nrings

Get nrings, the count of rings in the molconnz/molecule data object.

form

int eslc_molconnz_get_nrings ( ehandle molconnz_handle, int *nrings )
input

molconnz_handle
output

nrings
return

TRUE:success

FALSE:failure

eslc_molconnz_get_nedges

Get nedges, the count of edges (bonds) in the molconnz/molecule data object.

form

int eslc_molconnz_get_nedges ( ehandle molconnz_handle, int *nedges )
input

molconnz_handle
output

nedges
return

TRUE:success

FALSE:failure

eslc_molconnz_get_ncircuits

Get ncircuits, the count of circuits (rings and superrings) in the molconnz/molecule data object.

form

int eslc_molconnz_get_ncircuits ( ehandle molconnz_handle, int *ncircuits )
input

molconnz_handle
output

ncircuits
return

TRUE:success

FALSE:failure

eslc_molconnz_get_ntpaths

Get ntpaths, the count of independent paths in the molconnz/molecule data object.

form

int eslc_molconnz_get_ntpaths ( ehandle molconnz_handle, int *ntpaths )
input

molconnz_handle
output

ntpaths
return

TRUE:success

FALSE:failure

eslc_molconnz_get_nhydrogens

Get nhydrogens, the count of hydrogens in the molecule data object.

form

int eslc_molconnz_get_nhydrogens ( ehandle molconnz_handle, int *nhydrogens )
input

molconnz_handle
output

nhydrogens
return

TRUE:success

FALSE:failure

Molconn-Z Methods

eslc_molconnz_find_useful_descriptors_CSVstring

Create a string constant that contains all of the "useful" descriptors in comma-separated form. The useful descriptor list is found in the Molconn-Z manual (Appendix I: Table 2). The input variable moleculenumber is passed through by this routine and is echoed in the resulting string. If molconnzstatus is FALSE only a short (first 4 variables) result string is echoed: molecule number, error code, molecule name and number of atoms in molecule, thus indicating that there was an error in the Molconn-Z calculation. Note that the exit error code is FALSE when there is no error and non-zero when there is, so that parsing the first few entries in the string can determine whether it is a short (i.e., calculation error) or long (i.e., no error) string.

form

char *eslc_molconnz_find_useful_descriptors_CSVstring ( ehandle molconnz_handle, int moleculenumber, int molconnzstatus )
input

molconnz_handle

moleculenumber

molconnzstatus
output

none
return

CSV string with molconnz descriptor values

eslc_molconnz_find_useful_descriptors_CSVnamestring

Create a string constant that contains the names of all of the "Useful" descriptors in comma-separated form. This could be used as a header for a spreadsheet program.

form

char *eslc_molconnz_find_useful_descriptors_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

CSV string with names for molconnz descriptor values

eslc_molconnz_delete_delta

Delete the delta molconnz data object and free its associated memory. This may be necessary if you wish to retain certain classes of molconnz data objects in memory for a large number of molecules. For example, if you want to analyze only the E-State data or chi data for all molecules, then the other molconnz data objects can be removed after each molconnz data object is calculated.

form

int eslc_molconnz_delete_delta ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_delete_vertex

Delete the vertex molconnz data object and free its associated memory. This may be necessary if you wish to retain certain classes of molconnz data objects in memory for a large number of molecules. For example, if you want to analyze only the E-State data or chi data for all molecules, then the other molconnz data objects can be removed after each molconnz data object is calculated.

form

int eslc_molconnz_delete_vertex ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_delete_estate

Delete the estate molconnz data object and free its associated memory. This may be necessary if you wish to retain certain classes of molconnz data objects in memory for a large number of molecules. For example, if you want to analyze only the Topology data or chi data for all molecules, then the other molconnz data objects can be removed after each molconnz data object is calculated.

form

int eslc_molconnz_delete_estate ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_delete_chi

Delete the chi molconnz data object and free its associated memory. This may be necessary if you wish to retain certain classes of molconnz data objects in memory for a large number of molecules. For example, if you want to analyze only the E-State data or kappa data for all molecules, then the other molconnz data objects can be removed after each molconnz data object is calculated.

form

int eslc_molconnz_delete_chi ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_delete_ring

Delete the ring molconnz data object and free its associated memory. This may be necessary if you wish to retain certain classes of molconnz data objects in memory for a large number of molecules. For example, if you want to analyze only the E-State data or chi data for all molecules, then the other molconnz data objects can be removed after each molconnz data object is calculated.

form

int eslc_molconnz_delete_ring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_delete_topology

Delete the topology molconnz data object and free its associated memory. This may be necessary if you wish to retain certain classes of molconnz data objects in memory for a large number of molecules. For example, if you want to analyze only the E-State data or chi data for all molecules, then the other molconnz data objects can be removed after each molconnz data object is calculated.

form

int eslc_molconnz_delete_topology ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_delete_kappa

Delete the kappa molconnz data object and free its associated memory. This may be necessary if you wish to retain certain classes of molconnz data objects in memory for a large number of molecules. For example, if you want to analyze only the E-State data or chi data for all molecules, then the other molconnz data objects can be removed after each molconnz data object is calculated.

form

int eslc_molconnz_delete_kappa ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_group_typeid_find_typename

Find (and return) a string representing the name of the molconnz multi-atom functional group identified by type_id. The string should be declared at least char[18] to accomodate the length of the group names.

form
char *eslc_molconnz_group_typeid_find_typename ( int type_id )
input

type_id
output

none
return

group type name

eslc_molconnz_set_errorbehavior

Certain Molconn-Z error conditions can cause incorrect results or program crashes. The error handling routines flag these conditions and allow the user to set an appropriate response level (i.e., on_errorcode) when these errors (i.e., errorcode) are detected. See mczerror.html or molconnz.h for a description of these errors and response levels.

form
int eslc_molconnz_set_errorbehavior ( ehandle molconnz_handle, int errorcode, int on_errorcode )
input

molconnz_handle

errorcode

on_errorcode
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_get_errorbehavior

Certain Molconn-Z error conditions can cause incorrect results or program crashes. The error handling routines flag these conditions. This routine retrieves the response level (i.e., on_errorcode) associated with particular errors(i.e., errorcode). See mczerror.html or molconnz.h for a description of these errors and response levels.

form
int eslc_molconnz_get_errorbehavior ( ehandle molconnz_handle, int errorcode, int &on_errorcode )
input

molconnz_handle

errorcode
output

on_errorcode
return

TRUE:success

FALSE:failure

Delta Methods

eslc_molconnz_delta_find_shortestpath

Find (and return) the shortest path between any two atoms (alpha and omega). The shortest path is a list of sequential atom numbers tracing the optimum route between alpha and omega.

form

int eslc_molconnz_delta_find_shortestpath ( ehandle molconnz_handle, int alphaatomnumber, int omegaatomnumber, int *shortestpath )
input

molconnz_handle

alphaatomnumber

omegaatomnumber
output

shortestpath
return

shortestpathlength

Vertex Properties

eslc_molconnz_vertex_get_diam

Get the vertex property diam (graph diameter) from a molconnz data object.

form

int eslc_molconnz_vertex_get_diam ( ehandle molconnz_handle, int *diam )
input

molconnz_handle
output

diam
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_muldiam

Get the vertex property muldiam (multiplicity of graph diameter) from a molconnz data object.

form

int eslc_molconnz_vertex_get_muldiam ( ehandle molconnz_handle, int *muldiam )
input

molconnz_handle
output

muldiam
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_rad

Get the vertex property rad (graph radius) from a molconnz data object.

form

int eslc_molconnz_vertex_get_rad ( ehandle molconnz_handle, int *rad )
input

molconnz_handle
output

rad
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_mulrad

Get the vertex property mulrad (multiplicity of graph radius) from a molconnz data object.

form

int eslc_molconnz_vertex_get_mulrad ( ehandle molconnz_handle, int *mulrad )
input

molconnz_handle
output

mulrad
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_ishape

Get the vertex property ishape, (diam - rad)/rad, from a molconnz data object.

form

int eslc_molconnz_vertex_get_ishape ( ehandle molconnz_handle, float *ishape )
input

molconnz_handle
output

ishape
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_n2Pag

Get vertex property n2Pag[vertexdeltaalpha][vertexdeltagamma] (number of atom pairs with vertex delta = alpha and vertex delta = gamma separated by 2 edges). (The vertex delta is the number of connections at an atom, with a range between 1 and 8, but most commonly between 1 and 4.) For example, n2Pag[1][3] is the count of occurences where an atom with one connection is separated by two bonds from an atom with three connections. The n2Pag set is a symmetric matrix: n2Pag[1][3] is equivalent to n2Pag[3][1].

form

int eslc_molconnz_vertex_get_n2Pag ( ehandle molconnz_handle, int vertexdeltaalpha, int vertexdeltagamma, int *n2Pag )
input

molconnz_handle

vertexdeltaalpha

vertexdeltagamma
output

n2Pag
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_all_n2Pags

Get the set of vertex property n2Pag(s) (numbers of atom pairs with vertex deltas = alpha and vertex deltas = gamma separated by 2 edges). (The vertex delta is the number of connections at an atom, with a range between 1 and 8, but most commonly between 1 and 4.) For example, n2Pag[1][3] is the count of occurences where an atom with one connection is separated by two bonds from an atom with three connections. The n2Pag set is a symmetric matrix: n2Pag[1][3] is equivalent to n2Pag[3][1]. Therefore the toolkit function outputs only the unique data in a sequence defined by vertexdeltalimit. For vertexdeltalimit = 4, the following sequence of n2Pag will be output: n2Pag[1][1], n2Pag[1][2], n2Pag[1][3], n2Pag[1][4], n2Pag[2][2], n2Pag[2][3], n2Pag[2][4], n2Pag[3][3], n2Pag[3][4], n2Pag[4][4].

form

int eslc_molconnz_vertex_get_all_n2Pags ( ehandle molconnz_handle, int vertexdeltalimit, int *n2Pags )
input

molconnz_handle

vertexdeltalimit
output

n2Pags
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_n3Pad

Get vertex property n3Pad[vertexdeltaalpha][vertexdeltadelta] (number of atom pairs with vertex delta = alpha and vertex delta = delta separated by 3 edges). (The vertex delta is the number of connections at an atom with a range between 1 and 8, but most commonly between 1 and 4.) For example, n3Pad[1][3] is the count of occurences where an atom with one connection is separated by three bonds from an atom with three connections. The n3Pad set is a symmetric matrix: n3Pad[1][3] is equivalent to n3Pad[3][1].

form

int eslc_molconnz_vertex_get_n3Pad ( ehandle molconnz_handle, int vertexdeltaalpha, int vertexdeltadelta, int *n3Pad )
input

molconnz_handle

vertexdeltaalpha

vertexdeltadelta
output

n3Pad
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_all_n3Pads

Get the set of vertex property n3Pad(s) (numbers of atom pairs with vertex deltas = alpha and vertex deltas = delta separated by 3 edges). (The vertex delta is the number of connections at an atom, with a range between 1 and 8, but most commonly between 1 and 4.) For example, n3Pad[1][3] is the count of occurences where an atom with one connection is separated by three bonds from an atom with three connections. The n3Pad set is a symmetric matrix: n3Pad[1][3] is equivalent to n3Pad[3][1]. Therefore the toolkit function outputs only the unique data in a sequence defined by vertexdeltalimit. For vertexdeltalimit = 4, the following sequence of n3Pad will be output: n3Pad[1][1], n3Pad[1][2], n3Pad[1][3], n3Pad[1][4], n3Pad[2][2], n3Pad[2][3], n3Pad[2][4], n3Pad[3][3], n3Pad[3][4], n3Pad[4][4].

form

int eslc_molconnz_vertex_get_all_n3Pads ( ehandle molconnz_handle, int vertexdeltalimit, int *n3Pads )
input

molconnz_handle

vertexdeltalimit
output

n3Pads
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_n4Pae

Get vertex property n4Pae[vertexdeltaalpha][vertexdeltaepsilon] (number of atom pairs with vertex delta = alpha and vertex delta = epsilon separated by 4 edges). (The vertex delta is the number of connections at an atom with a range between 1 and 8, but most commonly between 1 and 4.) For example, n4Pae[1][3] is the count of occurences where an atom with one connection is separated by four bonds from an atom with three connections. The n4Pae set is a symmetric matrix: n4Pae[1][3] is equivalent to n4Pae[3][1].

form

int eslc_molconnz_vertex_get_n4Pae ( ehandle molconnz_handle, int vertexdeltaalpha, int vertexdeltaepsilon, int *n4Pae )
input

molconnz_handle

vertexdeltaalpha

vertexdeltaepsilon
output

n4Pae
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_all_n4Paes

Get the set of vertex property n4Pae(s) (numbers of atom pairs with vertex deltas = alpha and vertex deltas = epsilon separated by 4 edges). (The vertex delta is the number of connections at an atom, with a range between 1 and 8, but most commonly between 1 and 4.) For example, n4Pae[1][3] is the count of occurences where an atom with one connection is separated by four bonds from an atom with three connections. The n4Pae set is a symmetric matrix: n4Pae[1][3] is equivalent to n4Pae[3][1]. Therefore the toolkit function outputs only the unique data in a sequence defined by vertexdeltalimit. For vertexdeltalimit = 4, the following sequence of n4Pae will be output: n4Pae[1][1], n4Pae[1][2], n4Pae[1][3], n4Pae[1][4], n4Pae[2][2], n4Pae[2][3], n4Pae[2][4], n4Pae[3][3], n4Pae[3][4], n4Pae[4][4].

form

int eslc_molconnz_vertex_get_all_n4Paes ( ehandle molconnz_handle, int vertexdeltalimit, int *n4Paes )
input

molconnz_handle

vertexdeltalimit
output

n4Paes
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_etype

Get vertex property etype[vertexdeltaalpha][vertexdeltabeta] (number of bonded atom pairs with vertex delta = alpha and vertex delta = beta). (The vertex delta is the number of connections at an atom with a range between 1 and 8, but most commonly between 1 and 4.) For example, etype[1][3] is the count of occurences where an atom with one connection is bonded to an atom with three connections. The etype set is a symmetric matrix: etype[1][3] is equivalent to etype[3][1].

form

int eslc_molconnz_vertex_get_etype ( ehandle molconnz_handle, int vertexdeltaalpha, int vertexdeltabeta, int *etype )
input

molconnz_handle

vertexdeltaalpha

vertexdeltabeta
output

etype
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_all_etypes

Get the set of vertex property etype(s) (numbers of bonded atom pairs with vertex deltas = alpha and vertex deltas = beta). (The vertex delta is the number of connections at an atom, with a range between 1 and 8, but most commonly between 1 and 4.) For example, etype[1][3] is the count of occurences where an atom with one connection is bonded to an atom with three connections. The etype set is a symmetric matrix: etype[1][3] is equivalent to etype[3][1]. Therefore the toolkit function outputs only the unique data in a sequence defined by vertexdeltalimit. For vertexdeltalimit = 4, the following sequence of etype will be output: etype[1][1], etype[1][2], etype[1][3], etype[1][4], etype[2][2], etype[2][3], etype[2][4], etype[3][3], etype[3][4], etype[4][4].

form

int eslc_molconnz_vertex_get_all_etypes ( ehandle molconnz_handle, int vertexdeltalimit, int *etypes )
input

molconnz_handle

vertexdeltalimit
output

etypes
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_eccentricity

Get the vertex eccentricity for an atom from a molconnz data object.

form

int eslc_molconnz_vertex_get_eccentricity ( ehandle molconnz_handle, int atomnumber, int *eccentricity )
input

molconnz_handle

atomnumber
output

eccentricity
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_all_eccentricities

Get the set of vertex eccentricity(ies) for all atoms from a molconnz data object.

form

int eslc_molconnz_vertex_get_all_eccentricities ( ehandle molconnz_handle, int *eccentricities )
input

molconnz_handle
output

eccentricities
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_degreen

Get the vertex degree(ies) for delta (number of connections) n (1 <= n <= 8) from a molconnz data object.

form

int eslc_molconnz_vertex_get_degreen ( ehandle molconnz_handle, int delta, int *degreen )
input

molconnz_handle
output

degreen
return

TRUE:success

FALSE:failure

eslc_molconnz_vertex_get_all_degrees

Get the set of vertex degrees for all pathlengths up to deltalimit (number of connections) (1 <= deltalimit <= 8) from a molconnz data object.

form

int eslc_molconnz_vertex_get_all_degrees ( ehandle molconnz_handle, int deltalimit, int *degrees )
input

molconnz_handle
output

degrees
return

TRUE:success

FALSE:failure

E-State Properties

eslc_molconnz_estate_get_atomestate

Get the estate for an atom from a molconnz data object.

form

int eslc_molconnz_estate_get_atomestate ( ehandle molconnz_handle, int atomnumber, float *estate )
input

molconnz_handle

atomnumber
output

estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_atomestates

Get the set of estate(s) for all atoms from a molconnz data object.

form

int eslc_molconnz_estate_get_all_atomestates ( ehandle molconnz_handle, float *estates )
input

molconnz_handle
output

estates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_atomhestate

Get the (hydrogen) hestate for an atom from a molconnz data object.

form

int eslc_molconnz_estate_get_atomhestate ( ehandle molconnz_handle, int atomnumber, float *hestate )
input

molconnz_handle

atomnumber
output

hestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_atomestates

Get the set of (hydrogen) hestate(s) for all atoms from a molconnz data object.

form

int eslc_molconnz_estate_get_all_atomhestates ( ehandle molconnz_handle, float *hestates )
input

molconnz_handle
output

hestates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_atomtypecount

Get nX (count of atom type "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_atomtypecount ( ehandle molconnz_handle, int type_id, int *atomtypecount )
input

molconnz_handle

type_id
output

atomtype count
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_atomtypecounts

Get the set of nX(s) (counts of all atom types "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_all_atomtypecounts ( ehandle molconnz_handle, int *atomtypecounts )
input

molconnz_handle
output

atomtype counts
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_heavyatomtypecounts

Get the set of nX(s) (counts of all heavy, i.e., non-hydrogen, atom types "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_all_heavyatomtypecounts ( ehandle molconnz_handle, int *atomtypecounts )
input

molconnz_handle
output

atomtype counts
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_hydrogenatomtypecounts

Get the set of nX(s) (counts of all hydrogen atom types "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_all_hydrogenatomtypecounts ( ehandle molconnz_handle, int *atomtypecounts )
input

molconnz_handle
output

atomtype counts
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_atomtypeestate

Get SX (E-State of atom type "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_atomtypeestate ( ehandle molconnz_handle, int type_id, float *atomtypeestate )
input

molconnz_handle

type_id
output

atomtype estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_atomtypeestates

Get the set of SX(s) (E-States of all atom types "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_all_atomtypeestates ( ehandle molconnz_handle, float *atomtypeestates )
input

molconnz_handle
output

atomtype estates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_heavyatomtypeestates

Get the set of SX(s) (E-States of all heavy, i.e., non-hydrogen, atom types "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_all_heavyatomtypeestates ( ehandle molconnz_handle, float *atomtypeestates )
input

molconnz_handle
output

atomtype estates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_hydrogenatomtypeestates

Get the set of SX(s) (E-States of all hydrogen atom types "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_all_hydrogenatomtypeestates ( ehandle molconnz_handle, float *atomtypeestates )
input

molconnz_handle
output

atomtype estates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_minimumatomtypeestate

Get minSX (minimum value for E-State of atom type "X" in molecule) for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_minimumatomtypeestate ( ehandle molconnz_handle, int type_id, float *minimumatomtypeestate )
input

molconnz_handle

type_id
output

minimum atomtype estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_minimumatomtypeestates

Get the set of minSX(s) (minimum E-States of all atom types "X") for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_all_minimumatomtypeestates ( ehandle molconnz_handle, float *minimumatomtypeestates )
input

molconnz_handle
output

minimum atomtype estates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_maximumatomtypeestate

Get maxSX (maximum value for E-State of atom type "X" in molecule) for the molecule object associated with a molconnz data object. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

int eslc_molconnz_estate_get_maximumatomtypeestate ( ehandle molconnz_handle, int type_id, float *maximumatomtypeestate )
input

molconnz_handle

type_id
output

maximum atomtype estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_nHBd

Get nHBd (the count of strong Hydrogen-Bond donors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_nHBd ( ehandle molconnz_handle, int *nHBd )
input

molconnz_handle
output

nHBd
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_nHBa

Get nHBa (the count of strong Hydrogen-Bond acceptors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_nHBa ( ehandle molconnz_handle, int *nHBa )
input

molconnz_handle
output

nHBa
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_nwHBd

Get nwHBd (the count of weak Hydrogen-Bond donors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_nwHBd ( ehandle molconnz_handle, int *nwHBd )
input

molconnz_handle
output

nwHBd
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_nwHBa

Get nwHBa (the count of weak Hydrogen-Bond acceptors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_nwHBa ( ehandle molconnz_handle, int *nwHBa )
input

molconnz_handle
output

nwHBa
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_SHBd

Get SHBd (the total E-State for strong Hydrogen-Bond donors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_SHBd ( ehandle molconnz_handle, float *SHBd )
input

molconnz_handle
output

SHBd
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_SHBa

Get SHBa (the total E-State for strong Hydrogen-Bond acceptors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_SHBa ( ehandle molconnz_handle, float *SHBa )
input

molconnz_handle
output

SHBa
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_SwHBd

Get SwHBd (the total E-State for weak Hydrogen-Bond donors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_SwHBd ( ehandle molconnz_handle, float *SwHBd )
input

molconnz_handle
output

SwHBd
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_SwHBa

Get SwHBa (the total E-State for weak Hydrogen-Bond acceptors) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_SwHBa ( ehandle molconnz_handle, float *SwHBa )
input

molconnz_handle
output

SwHBa
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_nHBintn

Get nHBintn (the count of internal Hydrogen-Bonds of pathlength n, n <= 12) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_nHBintn ( ehandle molconnz_handle, int pathlength, int *nHBintn )
input

molconnz_handle

pathlength
output

nHBintn
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_nHBints

Get the set of nHBint(s) (the counts of internal Hydrogen-Bonds for pathlengths up to pathlimit, pathlimit <= 12) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_all_nHBints ( ehandle molconnz_handle, int pathlimit, int *nHBints )
input

molconnz_handle

pathlimit
output

nHBints
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_SHBintn

Get SHBintn (the sum of E-States for internal Hydrogen-Bonds of pathlength n, n <= 12) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_SHBintn ( ehandle molconnz_handle, int pathlength, float *SHBintn )
input

molconnz_handle

pathlength
output

SHBintn
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_SHBints

Get the set of SHBint(s) (the sums of E-States for internal Hydrogen-Bonds for pathlengths up to pathlimit, pathlimit <= 12) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_all_SHBints ( ehandle molconnz_handle, int pathlimit, float *SHBints )
input

molconnz_handle

pathlimit
output

SHBints
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_hmax

Get hmax (the maximum value of hydrogen E-State) for atoms in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_hmax ( ehandle molconnz_handle, float *hmax )
input

molconnz_handle
output

hmax
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_hmin

Get hmin (the minimum value of hydrogen E-State) for atoms in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_hmin ( ehandle molconnz_handle, float *hmin )
input

molconnz_handle
output

hmin
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_gmax

Get gmax (the maximum value of heavy atom, i.e., non-hydrogen, E-State) for atoms in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_gmax ( ehandle molconnz_handle, float *gmax )
input

molconnz_handle
output

gmax
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_gmin

Get gmin (the minimum value of heavy atom, i.e., non-hydrogen, E-State) for atoms in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_gmin ( ehandle molconnz_handle, float *gmin )
input

molconnz_handle
output

gmin
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_hmaxpos

Get hmaxpos (the maximum value of (positive) hydrogen E-State) for atoms in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_hmaxpos ( ehandle molconnz_handle, float *hmaxpos )
input

molconnz_handle
output

hmaxpos
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_hminneg

Get hminneg (the minimum value of (negative) hydrogen E-State) for atoms in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_hminneg ( ehandle molconnz_handle, float *hminneg )
input

molconnz_handle
output

hminneg
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_sumI

Get sumI (sum of intrinsic states, I) in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_sumI ( ehandle molconnz_handle, float *sumI )
input

molconnz_handle
output

sumI
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_sumdelI

Get sumdelI (sum of delta-I values) in the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_sumdelI ( ehandle molconnz_handle, float *sumdelI )
input

molconnz_handle
output

sumdelI
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_tets1

Get tets1 (total topological state index based on electrotopological state indices normalized by pathlength) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_tets1 ( ehandle molconnz_handle, float *tets1 )
input

molconnz_handle
output

tets1
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_tets2

Get tets2 (total topological state index based on electrotopological state indices normalized by the square of pathlength) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_tets2 ( ehandle molconnz_handle, float *tets2 )
input

molconnz_handle
output

tets2
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_tets3

Get tets3 (total topological state index based on electrotopological state indices normalized by the cube of pathlength) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_tets3 ( ehandle molconnz_handle, float *tets3 )
input

molconnz_handle
output

tets3
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_htets1

Get htets1 (total topological state index based on hydrogen electrotopological state indices normalized by pathlength) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_htets1 ( ehandle molconnz_handle, float *htets1 )
input

molconnz_handle
output

htets1
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_htets2

Get htets2 (total topological state index based on hydrogen electrotopological state indices normalized by the square of pathlength) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_htets2 ( ehandle molconnz_handle, float *tets2 )
input

molconnz_handle
output

htets2
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_htets3

Get htets3 (total topological state index based on hydrogen electrotopological state indices normalized by the cube of pathlength) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_htets3 ( ehandle molconnz_handle, float *htets3 )
input

molconnz_handle
output

htets3
return

TRUE:success

FALSE:failure

E-State Methods

eslc_molconnz_estate_find_nonzeroatomtypes

Find (and return) a list of atom type ids that are present (i.e., non-zero) in the molecule object associated with a molconnz data object. See atomtypeid.html or the molconnz.h file for a list of type id definitions.

form

int eslc_molconnz_estate_find_nonzeroatomtypes ( ehandle molconnz_handle, int *list )
input

molconnz_handle
output

list
return

nonzero atomtype count

eslc_molconnz_estate_find_nonzeroatomtypes_union

Find (and return) the union of non-zero atom type ids from an input list, and in the molecule object associated with a molconnz data object. This method is useful for analyzing the atom-type E-State data sets for multiple molecules. The recommended approach is to analyze the first molecule with eslc_molconnz_estate_find_nonzeroatomtypes, and then sequentially calculate the union list for each added molecule by passing the developing list through this function. See atomtypeid.html or the molconnz.h file for a list of type id definitions.

form

int eslc_molconnz_estate_find_nonzeroatomtypes_union ( ehandle molconnz_handle, int *inlist, int *outlist )
input

molconnz_handle

inlist
output

outlist
return

nonzero atomtype count

eslc_molconnz_estate_find_nonzeroatomtypes_intersection

Find (and return) the intersection of non-zero atom type ids from an input list, and in the molecule object associated with a molconnz data object. This method is useful for analyzing the atom-type E-State data sets for multiple molecules. The recommended approach is to analyze the first molecule with eslc_molconnz_estate_find_nonzeroatomtypes, and then sequentially calculate the intersection list for each added molecule by passing the developing list through this function. See atomtypeid.html or the molconnz.h file for a list of type id definitions.

form

int eslc_molconnz_estate_find_nonzeroatomtypes_intersection ( ehandle molconnz_handle, int *inlist, int *outlist )
input

molconnz_handle

inlist
output

outlist
return

nonzero atomtype count

eslc_molconnz_estate_find_atomtypeestates_string

Find (and return) a formatted character string with the atom-type EStates for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_atomtypeestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

atomtypes estate string

eslc_molconnz_estate_find_atomtypes_namestring

Find (and return) a formatted character string with the "names" of the atom-types corresponding to the type ids in the input list and associated forcefield. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_atomtypes_namestring ( ehandle molconnz_handle, int forcefield, int *list )
input

molconnz_handle

forcefield

list
output

none
return

atomtypes namestring

eslc_molconnz_estate_find_atomtypecounts_string

Find (and return) a formatted character string with the counts of the atom-types corresponding to the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_atomtypecounts_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

atomtypes count string

eslc_molconnz_estate_find_minimumatomtypeestates_string

Find (and return) a formatted character string with the minimum atom-type EStates for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumatomtypeestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum atomtypes estate string

eslc_molconnz_estate_find_maximumatomtypeestates_string

Find (and return) a formatted character string with the maximum atom-type EStates for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumatomtypeestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum atomtypes estate string

eslc_molconnz_estate_find_HBda_string

Find (and return) a formatted character string with a summary of the counts and total EState for the Hydrogen-Bond donors and acceptors in the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_estate_find_HBda_string ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

HBdastring

eslc_molconnz_estate_find_HBda_namestring

Find (and return) a formatted character string with the names of variables reported by eslc_molconnz_estate_find_HBda_string.

form

char *eslc_molconnz_estate_find_HBda_namestring ( int molconnz_handle )
input

molconnz_handle
output

none
return

HBdanamestring

eslc_molconnz_estate_find_HBint_string

Find (and return) a formatted character string with a summary of the counts and total EState for internal Hydrogen-Bonds in the molecule object associated with a molconnz data object. The maxpathlength defines the search limit for the chain length between the Hydrogen-Bond donor and acceptor.

form

char *eslc_molconnz_estate_find_HBint_string ( ehandle molconnz_handle, int maxpathlength )
input

molconnz_handle

maxpathlength
output

none
return

HBintstring

eslc_molconnz_estate_find_HBint_namestring

Find (and return) a formatted character string with the names of variables reported by eslc_molconnz_estate_find_HBint_string.

form

char *eslc_molconnz_estate_find_HBint_namestring ( ehandle molconnz_handle, int maxpathlength )
input

molconnz_handle

maxpathlength
output

none
return

HBintnamestring

eslc_molconnz_estate_find_atomtypeestates_CSVstring

Find (and return) a comma-separated formatted character string with the atom-type EStates for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_atomtypeestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

atomtypes estate string

eslc_molconnz_estate_find_all_atomtypeestates_CSVstring

Find (and return) a comma-separated formatted character string with the atom-type EStates for all Molconn-Z type ids. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_atomtypeestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

atomtypes estate string

eslc_molconnz_estate_find_atomtypecounts_CSVstring

Find (and return) a comma-separated formatted character string with the counts of the atom-types corresponding to the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_atomtypecounts_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

atomtypes count string

eslc_molconnz_estate_find_all_atomtypecounts_CSVstring

Find (and return) a comma-separated formatted character string with the counts of the atom-types for all Molconn-Z type ids in the input list. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_atomtypecounts_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

atomtypes count string

eslc_molconnz_estate_find_minimumatomtypeestates_CSVstring

Find (and return) a comma-separated formatted character string with the minimum atom-type EStates for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumatomtypeestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum atomtypes estate string

eslc_molconnz_estate_find_all_minimumatomtypeestates_CSVstring

Find (and return) a comma-separated formatted character string with the minimum atom-type EStates for all type ids. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_minimumatomtypeestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

minimum atomtypes estate string

eslc_molconnz_estate_find_maximumatomtypeestates_CSVstring

Find (and return) a comma-separated formatted character string with the maximum atom-type EStates for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumatomtypeestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum atomtypes estate string

eslc_molconnz_estate_find_all_maximumatomtypeestates_CSVstring

Find (and return) a comma-separated formatted character string with the minimum atom-type EStates for all type ids. See atomtypeid.html or the atom.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_minimumatomtypeestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

minimum atomtypes estate string

eslc_molconnz_estate_find_atomtypeestates_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of the EState descriptors corresponding to the atom type ids in the input list and associated forcefield. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_atomtypeestates_CSVnamestring ( ehandle molconnz_handle, int forcefield, int *list )
input

molconnz_handle

forcefield

list
output

none
return

atomtype estates namestring

eslc_molconnz_estate_find_all_atomtypeestates_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of all EState descriptors in the associated forcefield. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_all_atomtypeestates_CSVnamestring ( ehandle molconnz_handle, int forcefield )
input

molconnz_handle

forcefield
output

none
return

atomtype estates namestring

eslc_molconnz_estate_find_atomtypecounts_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of the atom type count descriptors corresponding to the type ids in the input list and associated forcefield. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_atomtypecounts_CSVnamestring ( ehandle molconnz_handle, int forcefield, int *list )
input

molconnz_handle

forcefield

list
output

none
return

atomtype counts namestring

eslc_molconnz_estate_find_all_atomtypecounts_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of all atom type count descriptors in the associated forcefield. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_all_atomtypecounts_CSVnamestring ( ehandle molconnz_handle, int forcefield )
input

molconnz_handle

forcefield
output

none
return

atomtype counts namestring

eslc_molconnz_estate_find_minimumatomtypeestates_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of the minimum EState descriptors corresponding to the atom type ids in the input list and associated forcefield. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_minimumatomtypeestates_CSVnamestring ( ehandle molconnz_handle, int forcefield, int *list )
input

molconnz_handle

forcefield

list
output

none
return

atomtype minimumestates namestring

eslc_molconnz_estate_find_all_minimumatomtypeestates_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of all minimum atom EState descriptors in the associated forcefield. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_all_minimumatomtypeestates_CSVnamestring ( ehandle molconnz_handle, int forcefield )
input

molconnz_handle

forcefield
output

none
return

atomtype minimumestates namestring

eslc_molconnz_estate_find_maximumatomtypeestates_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of the maximum EState descriptors corresponding to the atom type ids in the input list and associated forcefield. Note that this list could be calculated by eslc_molconnz_estate_find_nonzeroatomtypes and associated functions, or generated by other means. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_maximumatomtypeestates_CSVnamestring ( ehandle molconnz_handle, int forcefield, int *list )
input

molconnz_handle

forcefield

list
output

none
return

atomtype maximumestates namestring

eslc_molconnz_estate_find_all_maximumatomtypeestates_CSVnamestring

Find (and return) a comma-separated formatted character string with the "names" of all maximum atom EState descriptors in the associated forcefield. See atomtypeid.html or the atom.h file for a list of type id definitions and forcefields.html for a list of force field definitions supported by the toolkit.

form

char *eslc_molconnz_estate_find_all_maximumatomtypeestates_CSVnamestring ( ehandle molconnz_handle, int forcefield )
input

molconnz_handle

forcefield
output

none
return

atomtype maximumestates namestring

eslc_molconnz_estate_find_HBint_CSVstring

Find (and return) a comma-separated formatted character string with a summary of the counts and total EState for internal Hydrogen-Bonds in the molecule object associated with a molconnz data object. The maxpathlength defines the search limit for the chain length between the Hydrogen-Bond donor and acceptor.

form

char *eslc_molconnz_estate_find_HBint_CSVstring ( ehandle molconnz_handle, int maxpathlength )
input

molconnz_handle

maxpathlength
output

none
return

HBint string

eslc_molconnz_estate_find_HBint_CSVnamestring

Find (and return) a comma-separated formatted character string with the names of variables reported by eslc_molconnz_estate_find_HBint_CSVstring.

form

char *eslc_molconnz_estate_find_HBint_CSVnamestring ( ehandle molconnz_handle, int maxpathlength )
input

molconnz_handle

maxpathlength
output

none
return

HBint namestring

eslc_molconnz_estate_find_HBda_CSVstring

Find (and return) a comma-separated formatted character string with a summary of the counts and total EState for the Hydrogen-Bond donors and acceptors in the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_estate_find_HBda_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

HBda string

eslc_molconnz_estate_find_HBda_CSVnamestring

Find (and return) a comma-separated formatted character string with the names of variables reported by eslc_molconnz_estate_find_HBda_CSVstring.

form

char *eslc_molconnz_estate_find_HBda_CSVnamestring ( int molconnz_handle )
input

molconnz_handle
output

none
return

HBda namestring

E-State Group Properties

eslc_molconnz_estate_get_groupcount

Get the count of molconnz multi-atom functional groups for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_estate_get_groupcount ( ehandle molconnz_handle, int *nestategroups )
input

molconnz_handle
output

n estategroups
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_parentatom_get_groupestate

Get the group E-State for the molconnz multi-atom functional group identified by the group parent atom. If the input atom is not the parent atom of a molconnz functional group, NULL is returned.

form

int eslc_molconnz_estate_parentatom_get_groupestate ( ehandle molconnz_handle, int parentatomnumber, float *groupestate )
input

molconnz_handle

parentatomnumber
output

groupestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_parentatom_get_grouphestate

Get the group Hydrogen E-State for the molconnz multi-atom functional group identified by the group parent atom. If the input atom is not the parent atom of a molconnz functional group, NULL is returned.

form

int eslc_molconnz_estate_parentatom_get_grouphestate ( ehandle molconnz_handle, int parentatomnumber, float *grouphestate )
input

molconnz_handle

parentatomnumber
output

grouphestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_parentatom_get_grouptype

Get the group type identifier for the molconnz multi-atom functional group identified by the group parent atom. If the input atom is not the parent atom of a molconnz functional group, NULL is returned. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_parentatom_get_grouptype ( ehandle molconnz_handle, int parentatomnumber, int *grouptype_id )
input

molconnz_handle

parentatomnumber
output

grouptype_id
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_parentatom_get_groupatomcount

Get the count of atoms for the molconnz multi-atom functional group identified by the group parent atom. If the input atom is not the parent atom of a molconnz functional group, NULL is returned.

form

int eslc_molconnz_estate_parentatom_get_groupatomcount ( ehandle molconnz_handle, int parentatomnumber, int *groupatomcount )
input

molconnz_handle

parentatomnumber
output

groupatomcount
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_grouptypecount

Get the count of multi-atom groups of the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_grouptypecount ( ehandle molconnz_handle, int type_id, int *grouptypecount )
input

molconnz_handle

type_id
output

grouptypecount
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_grouptypecounts

Get an array of the counts of all instances of each multi-atom group type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_all_grouptypecounts ( ehandle molconnz_handle, int *grouptypecounts )
input

molconnz_handle
output

grouptypecounts
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_grouptypeestate

Get the multi-atom group type E-State for the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_grouptypeestate ( ehandle molconnz_handle, int type_id, float *grouptypeestate )
input

molconnz_handle

type_id
output

grouptypeestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_grouptypeestate

Get the multi-atom group type E-State for the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_grouptypeestate ( ehandle molconnz_handle, int type_id, float *grouptypeestate )
input

molconnz_handle

type_id
output

grouptypeestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_grouptypeestates

Get an array of multi-atom group type E-States for each group type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_all_grouptypeestates ( ehandle molconnz_handle, float *grouptypeestates )
input

molconnz_handle
output

grouptypeestates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_grouptypehestate

Get the multi-atom group type Hydrogen E-State for the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_grouptypehestate ( ehandle molconnz_handle, int type_id, float *grouptypehestate )
input

molconnz_handle

type_id
output

grouptypehestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_grouptypehestates

Get an array of multi-atom group type Hydrogen E-States for each group type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_all_grouptypehestates ( ehandle molconnz_handle, float *grouptypehestates )
input

molconnz_handle
output

grouptypehestates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_minimumgrouptypeestate

Get the multi-atom minimum group type E-State for the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_minimumgrouptypeestate ( ehandle molconnz_handle, int type_id, float *minimumgrouptypeestate )
input

molconnz_handle

type_id
output

minimum grouptype estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_minimumgrouptypehestate

Get the multi-atom minimum group type Hydrogen E-State for the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_minimumgrouptypehestate ( ehandle molconnz_handle, int type_id, float *minimumgrouptypehestate )
input

molconnz_handle

type_id
output

minimum grouptype hestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_minimumgrouptypeestates

Get an array of multi-atom minimum group type E-States for each group type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_all_minimumgrouptypeestates ( ehandle molconnz_handle, float *minimumgrouptypeestates )
input

molconnz_handle
output

minimum grouptype estates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_minimumgrouptypehestates

Get an array of multi-atom group type minimum Hydrogen E-States for each group type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_all_minimumgrouptypehestates ( ehandle molconnz_handle, float *minimumgrouptypehestates )
input

molconnz_handle
output

minimum grouptype hestates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_maximumgrouptypeestate

Get the multi-atom maximum group type E-State for the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_maximumgrouptypeestate ( ehandle molconnz_handle, int type_id, float *maximumgrouptypeestate )
input

molconnz_handle

type_id
output

maximum grouptype estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_maximumgrouptypehestate

Get the multi-atom maximum group type Hydrogen E-State for the input type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_maximumgrouptypehestate ( ehandle molconnz_handle, int type_id, float *maximumgrouptypehestate )
input

molconnz_handle

type_id
output

maximum grouptype hestate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_maximumgrouptypeestates

Get an array of multi-atom maximum group type E-States for each group type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_all_maximumgrouptypeestates ( ehandle molconnz_handle, float *maximumgrouptypeestates )
input

molconnz_handle
output

maximum grouptype estates
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_get_all_maximumgrouptypehestates

Get an array of multi-atom group type maximum Hydrogen E-States for each group type in the molconnz data object. See grouptypeid.html or molconnz.h for a list of molconnz functional groups.

form

int eslc_molconnz_estate_get_all_maximumgrouptypehestates ( ehandle molconnz_handle, float *maximumgrouptypehestates )
input

molconnz_handle
output

maximum grouptype hestates
return

TRUE:success

FALSE:failure

E-State Group Methods

eslc_molconnz_estate_atom_find_group_parentatom

Find and return the parent atom (number) for the multi-atom group including the input atom as a member. If the input atom is not a member of a group, NULL is returned.

form

int eslc_molconnz_estate_atom_find_group_parentatom ( ehandle molconnz_handle, int atomnumber )
input

molconnz_handle

atomnumber
output

none
return

parent atomnumber

eslc_molconnz_estate_find_all_group_parentatoms

Find and return in a list the parent atoms (number) for all multi-atom groups in the molconnz data object. The count of groups is the return parameter.
form

int eslc_molconnz_estate_find_all_group_parentatoms ( ehandle molconnz_handle, int *list )
input

molconnz_handle
output

list
return

count of groups in molecule

eslc_molconnz_estate_parentatom_find_groupmembers

Find and return in a list the members of the multi-atom group whose parent atom is input. The count of atoms in the group is the return parameter. If the input atom is not the parent of a group, NULL is returned.

form

int eslc_molconnz_estate_parentatom_find_groupmembers ( ehandle molconnz_handle, int parentatomnumber, int *list )
input

molconnz_handle

parentatomnumber
output

list
return

count of atoms in group

eslc_molconnz_estate_find_groupreportheader

Find (and return) a formatted character string that lists the variable names returned by eslc_molconnz_estate_find_groupreportstring. This would be an appropriate header for reporting molconnz multi-atom group information.

form

char *eslc_molconnz_estate_find_groupreportheader ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

groupreport headerstring

eslc_molconnz_estate_find_groupreportstring

Find (and return) a formatted character string that details the data for a molconnz multi-atom group (identified by its parent atom) in the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_estate_find_groupreportstring ( ehandle molconnz_handle, int parentatomnumber )
input

molconnz_handle

parentatomnumber
output

none
return

groupreport string

eslc_molconnz_estate_find_nonzerogrouptypes

Find (and return) a list of multi-atom group type ids that are present (i.e., non-zero) in the molecule object associated with a molconnz data object. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

int eslc_molconnz_estate_find_nonzerogrouptypes ( ehandle molconnz_handle, int *list )
input

molconnz_handle
output

list
return

nonzerogrouptypecount

eslc_molconnz_estate_find_nonzerogrouptypes_union

Find (and return) the union of non-zero multi-atom group type ids from an input list, and in the molecule object associated with a molconnz data object. This method is useful for analyzing the group-type E-State data sets for multiple molecules. The recommended approach is to analyze the first molecule with eslc_molconnz_estate_find_nonzerogrouptypes, and then sequentially calculate the union list for each added molecule by passing the developing list through this function. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

int eslc_molconnz_estate_find_nonzerogrouptypes_union ( ehandle molconnz_handle, int *inlist, int *outlist )
input

molconnz_handle

inlist
output

outlist
return

nonzerogrouptypecount

eslc_molconnz_estate_find_nonzerogrouptypes_intersection

Find (and return) the intersection of non-zero multi-atom group type ids from an input list, and in the molecule object associated with a molconnz data object. This method is useful for analyzing the group-type E-State data sets for multiple molecules. The recommended approach is to analyze the first molecule with eslc_molconnz_estate_find_nonzerogrouptypes, and then sequentially calculate the intersection list for each added molecule by passing the developing list through this function. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

int eslc_molconnz_estate_find_nonzerogrouptypes_union ( ehandle molconnz_handle, int *inlist, int *outlist )
input

molconnz_handle

inlist
output

outlist
return

nonzerogrouptypecount

eslc_molconnz_estate_find_grouptypeestates_string

Find (and return) a formatted character string with the multi-atom group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypeestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypes estate string

eslc_molconnz_estate_find_grouptypehestates_string

Find (and return) a formatted character string with the multi-atom group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypehestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypes hestate string

eslc_molconnz_estate_find_grouptypes_namestring

Find (and return) a formatted character string with the "names" of the multi-atom group-types corresponding to the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypes_namestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypesnamesstring

eslc_molconnz_estate_find_grouptypecounts_string

Find (and return) a formatted character string with the counts of the multi-atom group-types corresponding to the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypecounts_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypescountsstring

eslc_molconnz_estate_find_minimumgrouptypeestates_string

Find (and return) a formatted character string with the multi-atom minimum group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypeestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum grouptypes estate string

eslc_molconnz_estate_find_minimumgrouptypehestates_string

Find (and return) a formatted character string with the multi-atom minimum group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypehestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum grouptypes hestate string

eslc_molconnz_estate_find_maximumgrouptypeestates_string

Find (and return) a formatted character string with the multi-atom maximum group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypeestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum grouptypes estate string

eslc_molconnz_estate_find_maximumgrouptypehestates_string

Find (and return) a formatted character string with the multi-atom maximum group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypehestates_string ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum grouptypes hestate string

eslc_molconnz_estate_find_grouptypecounts_CSVstring

Find (and return) a formatted comma-separated character string with the counts of the multi-atom group-types corresponding to the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypecounts_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypescountsstring

eslc_molconnz_estate_find_all_grouptypecounts_CSVstring

Find (and return) a formatted comma-separated character string with the counts of all multi-atom group-types. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_grouptypecounts_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

grouptypescountsstring

eslc_molconnz_estate_find_grouptypeestates_CSVstring

Find (and return) a formatted comma-separated character string with the multi-atom group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypeestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypes estate string

eslc_molconnz_estate_find_all_grouptypeestates_CSVstring

Find (and return) a formatted comma-separated character string with all multi-atom group-type E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_grouptypeestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

grouptypes estate string

eslc_molconnz_estate_find_grouptypehestates_CSVstring

Find (and return) a formatted comma-separated character string with the multi-atom group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypehestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypes hestate string

eslc_molconnz_estate_find_all_grouptypehestates_CSVstring

Find (and return) a formatted comma-separated character string with all multi-atom group-type Hydrogen E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_grouptypehestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

grouptypes hestate string

eslc_molconnz_estate_find_minimumgrouptypeestates_CSVstring

Find (and return) a formatted comma-separated character string with the multi-atom minimum group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypeestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum grouptypes estate string

eslc_molconnz_estate_find_all_minimumgrouptypeestates_CSVstring

Find (and return) a formatted comma-separated character string with all multi-atom minimum group-type E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypeestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

minimum grouptypes estate string

eslc_molconnz_estate_find_maximumgrouptypeestates_CSVstring

Find (and return) a formatted comma-separated character string with the multi-atom maximum group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypeestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum grouptypes estate string

eslc_molconnz_estate_find_all_maximumgrouptypeestates_CSVstring

Find (and return) a formatted comma-separated character string with all multi-atom maximum group-type E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypeestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

maximum grouptypes estate string

eslc_molconnz_estate_find_minimumgrouptypehestates_CSVstring

Find (and return) a formatted comma-separated character string with the multi-atom minimum group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypehestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum grouptypes hestate string

eslc_molconnz_estate_find_all_minimumgrouptypehestates_CSVstring

Find (and return) a formatted comma-separated character string with all multi-atom minimum group-type Hydrogen E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypehestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

minimum grouptypes hestate string

eslc_molconnz_estate_find_maximumgrouptypehestates_CSVstring

Find (and return) a formatted comma-separated character string with the multi-atom maximum group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypehestates_CSVstring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum grouptypes hestate string

eslc_molconnz_estate_find_all_maximumgrouptypehestates_CSVstring

Find (and return) a formatted comma-separated character string with all multi-atom maximum group-type Hydrogen E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypehestates_CSVstring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

maximum grouptypes hestate string

eslc_molconnz_estate_find_grouptypeestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of the multi-atom group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypeestates_CSVnamestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypes estate namestring

eslc_molconnz_estate_find_all_grouptypeestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of all multi-atom group-type E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_grouptypeestates_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

grouptypes estate namestring

eslc_molconnz_estate_find_grouptypehestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of the multi-atom group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypehestates_CSVnamestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypes hestate namestring

eslc_molconnz_estate_find_all_grouptypehestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of all multi-atom group-type Hydrogen E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_grouptypehestates_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

grouptypes hestate namestring

eslc_molconnz_estate_find_grouptypecounts_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of counts of the multi-atom group-types corresponding to the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_grouptypecounts_CSVnamestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

grouptypes counts namestring

eslc_molconnz_estate_find_all_grouptypecounts_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of counts of all multi-atom group-types. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_all_grouptypecounts_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

grouptypes counts namestring

eslc_molconnz_estate_find_minimumgrouptypeestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of multi-atom minimum group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypeestates_CSVnamestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum grouptypes estate namestring

eslc_molconnz_estate_find_all_minimumgrouptypeestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of all multi-atom minimum group-type E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypeestates_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

minimum grouptypes estate namestring

eslc_molconnz_estate_find_minimumgrouptypehestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of multi-atom minimum group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypehestates_CSVnamestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

minimum grouptypes hestate namestring

eslc_molconnz_estate_find_all_minimumgrouptypehestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of all multi-atom minimum group-type Hydrogen E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_minimumgrouptypehestates_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

minimum grouptypes hestate namestring

eslc_molconnz_estate_find_maximumgrouptypeestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of multi-atom maximum group-type E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypeestates_CSVnamestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum grouptypes estate namestring

eslc_molconnz_estate_find_all_maximumgrouptypeestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of all multi-atom maximum group-type E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypeestates_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

maximum grouptypes estate namestring

eslc_molconnz_estate_find_maximumgrouptypehestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of multi-atom maximum group-type Hydrogen E-States for the type ids in the input list. Note that this list could be calculated by eslc_molconnz_estate_find_nonzerogrouptypes and associated functions, or generated by other means. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypehestates_CSVnamestring ( ehandle molconnz_handle, int *list )
input

molconnz_handle

list
output

none
return

maximum grouptypes hestate namestring

eslc_molconnz_estate_find_all_maximumgrouptypehestates_CSVnamestring

Find (and return) a formatted comma-separated character string with the "names" of all multi-atom maximum group-type Hydrogen E-States. See grouptypeid.html or the molconnz.h file for a list of type id definitions.

form

char *eslc_molconnz_estate_find_maximumgrouptypehestates_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

maximum grouptypes hestate namestring

E-State Edge Properties

eslc_molconnz_estate_atom_atom_get_edge

Get the edge (bond) between two atoms.

form

int eslc_molconnz_estate_atom_atom_get_edge ( ehandle molconnz_handle, int atom_i, int atom_j, int *edge )
input

molconnz_handle

atom_i

atom_j
output

edge
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_edge_get_atoms

Get the two atoms that comprise an edge (bond).

form

int eslc_molconnz_estate_edge_get_atoms ( ehandle molconnz_handle, int edge, int *atom_i, int *atom_j )
input

molconnz_handle

edge
output

atom_i

atom_j
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_atom_atom_get_edgeestate

Get the edge E-State for the (bond) between the two specified atoms.

form

int eslc_molconnz_estate_atom_atom_get_edgeestate ( ehandle molconnz_handle, int atom_i, int atom_j, float *edgeestate )
input

molconnz_handle

atom_i

atom_j
output

edge estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_edge_get_edgeestate

Get the edge E-State from the edge.

form

int eslc_molconnz_estate_edge_get_edgeestate ( ehandle molconnz_handle, int edge, float *edgeestate )
input

molconnz_handle

edge
output

edge estate
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_atom_atom_get_edgetypecode

Get the unique edge-type id code for the edge (bond) between the two specified atoms. The code incorporates the two involved atom types and the bond order between them.

form

int eslc_molconnz_estate_atom_atom_get_edgetypecode ( ehandle molconnz_handle, int atom_i, int atom_j, int *edgetypecode )
input

molconnz_handle

atom_i

atom_j
output

edgetypecode
return

TRUE:success

FALSE:failure

eslc_molconnz_estate_edge_get_edgetypecode

Get the unique edge-type id code for the specified edge identifier. The code incorporates the two involved atom types and the bond order between them.

form

int eslc_molconnz_estate_edge_get_edgetypecode ( ehandle molconnz_handle, int edge, int *edgetypecode )
input

molconnz_handle

edge
output

edgetypecode
return

TRUE:success

FALSE:failure

E-State Edge Methods

eslc_molconnz_estate_edge_find_edgetypename

Create the unique edge-type name for the specified edge. The edge-type name is the combination of the atom-type names and bond-type code.

form

char *eslc_molconnz_estate_edge_find_edgetypename ( ehandle molconnz_handle, int edge )
input

molconnz_handle

edge
output

none
return

edgetype name

eslc_molconnz_estate_atom_atom_find_edgetypename

Create the unique edge-type name for the edge specified by the two atoms. The edge-type name is the combination of the atom-type names and bond-type code.

form

char *eslc_molconnz_estate_atom_atom_find_edgetypename ( ehandle molconnz_handle, int atom_i, int atom_j )
input

molconnz_handle

atom_i

atom_j
output

none
return

edgetype name

Chi Properties

eslc_molconnz_chi_set_maximumchiorder

Set the chi calculational parameter maximumchiorder (the maximum pathlength to be searched in calculating chi indices). Note that there is an internally set limit of MOLCONNZ_MAXIMUM_ORDER (see molconnz.h and not user-changeable) for this value and that any value of maximumchiorder larger than this will be rejected.

form

int eslc_molconnz_chi_set_maximumchiorder ( ehandle molconnz_handle, int maximumchiorder )
input

molconnz_handle

maximumchiorder
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_maximumchiorder

Get the current value of the chi calculational parameter maximumchiorder (the maximum pathlength to be searched in calculating chi indices).

form

int eslc_molconnz_chi_get_maximumchiorder ( ehandle molconnz_handle, int *maximumchiorder )
input

molconnz_handle
output

maximumchiorder
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_set_topologicalfunction

Set the form of the topological function. There are six functions available in the molconnz toolkit, see chiparms.html or molconnz.h for a list of functions. The default function is MOLCONNZ_TOP_FUNCT_GEOMMEAN_D2.

form

int eslc_molconnz_chi_set_topologicalfunction ( ehandle molconnz_handle, int topologicalfunction )
input

molconnz_handle

topologicalfunction
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_topologicalfunction

Get the current form of the topological function. There are six functions available in the molconnz toolkit, see chiparms.html or molconnz.h for a list of functions.

form

int eslc_molconnz_chi_get_topologicalfunction ( ehandle molconnz_handle, int *topologicalfunction )
input

molconnz_handle
output

topologicalfunction
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_set_connectivityformalism

Set the connectivity formalism. There are two formalisms available in the molconnz toolkit, see chiparms.html or molconnz.h for a list of formalisms. The default connectivity formalism is MOLCONNZ_FORMALISM_RECIPROCAL.

form

int eslc_molconnz_chi_set_connectivityformalism ( ehandle molconnz_handle, int connectivityformalism )
input

molconnz_handle

connectivityformalism
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_connectivityformalism

Get the current connectivity formalism. There are two formalisms available in the molconnz toolkit, see chiparms.html or molconnz.h for a list of formalisms.

form

int eslc_molconnz_chi_get_connectivityformalism ( ehandle molconnz_handle, int *connectivityformalism )
input

molconnz_handle
output

connectivityformalism
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_set_topologicalformalism

Set the topological formalism. There are two formalisms available in the molconnz toolkit, see chiparms.html or molconnz.h for a list of formalisms. The default topological formalism is MOLCONNZ_FORMALISM_GEOMETMEAN.

form

int eslc_molconnz_chi_set_topologicalformalism ( ehandle molconnz_handle, int topologicalformalism )
input

molconnz_handle

topologicalformalism
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_topologicalformalism

Get the current topological formalism. There are two formalisms available in the molconnz toolkit, see chiparms.html or molconnz.h for a list of formalisms.

form

int eslc_molconnz_chi_get_topologicalformalism ( ehandle molconnz_handle, int *topologicalformalism )
input

molconnz_handle
output

topologicalformalism
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_X0

Get the chi parameter X0 (Chi simple path of length (order) 0) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_X0 ( ehandle molconnz_handle, float *X0 )
input

molconnz_handle
output

X0
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_X1

Get the chi parameter X1 (Chi simple path of length (order) 1) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_X1 ( ehandle molconnz_handle, float *X1 )
input

molconnz_handle
output

X1
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_X2

Get the chi parameter X2 (Chi simple path of length (order) 2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_X2 ( ehandle molconnz_handle, float *X2 )
input

molconnz_handle
output

X2
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xpn

Get the chi parameter Xp[n] (Chi simple path of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xpn ( ehandle molconnz_handle, int order, float *Xpn )
input

molconnz_handle

order
output

Xpn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_Xps

Get the set of chi parameters Xp(s) (Chi simple path of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, Xps, will have data indexed for orders 0 to orderlimit, where Xps[0] = X0, Xps[1] = X1 and Xps[2] = X2.

form

int eslc_molconnz_chi_get_all_Xps ( ehandle molconnz_handle, int orderlimit, float *Xps )
input

molconnz_handle

orderlimit
output

Xps
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xv0

Get the chi parameter Xv0 (Chi valence path of length (order) 0) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xv0 ( ehandle molconnz_handle, float *Xv0 )
input

molconnz_handle
output

Xv0
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xv1

Get the chi parameter Xv1 (Chi valence path of length (order) 1) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xv1 ( ehandle molconnz_handle, float *Xv1 )
input

molconnz_handle
output

Xv1
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xv2

Get the chi parameter Xv2 (Chi valence path of length (order) 2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xv2 ( ehandle molconnz_handle, float *Xv2 )
input

molconnz_handle
output

Xv2
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xvpn

Get the chi parameter Xvp[n] (Chi valence path of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xvpn ( ehandle molconnz_handle, int order, float *Xvpn )
input

molconnz_handle

order
output

Xvpn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_Xvps

Get the set of chi parameters Xvp(s) (Chi valence path of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, Xvps, will have data indexed for orders 0 to orderlimit, where Xvps[0] = Xv0, Xvps[1] = Xv1 and Xvps[2] = Xv2.

form

int eslc_molconnz_chi_get_all_Xvps ( ehandle molconnz_handle, int orderlimit, float *Xvps )
input

molconnz_handle

orderlimit
output

Xvps
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xc3

Get the chi parameter Xc3 (Chi simple cluster of order 3) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xc3 ( ehandle molconnz_handle, float *Xc3 )
input

molconnz_handle
output

Xc3
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xc4

Get the chi parameter Xc4 (Chi simple cluster of order 4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xc4 ( ehandle molconnz_handle, float *Xc4 )
input

molconnz_handle
output

Xc4
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xpc4

Get the chi parameter Xpc4 (Chi simple path/cluster of order 4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xpc4 ( ehandle molconnz_handle, float *Xpc4 )
input

molconnz_handle
output

Xpc4
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xchn

Get the chi parameter Xch[n] (Chi simple chain (ring) of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xchn ( ehandle molconnz_handle, int order, float *Xchn )
input

molconnz_handle

order
output

Xchn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_Xchs

Get the set of chi parameters Xch(s) (Chi simple chain (ring) of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, Xchs, will have data indexed for orders 0 to orderlimit, but ring sizes of 0, 1, and 2, i.e., Xchs[0], Xchs[1] and Xchs[2] are not valid and these values are zero.

form

int eslc_molconnz_chi_get_all_Xchs ( ehandle molconnz_handle, int orderlimit, float *Xchs )
input

molconnz_handle

orderlimit
output

Xchs
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xvc3

Get the chi parameter Xvc3 (Chi valence cluster of order 3) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xvc3 ( ehandle molconnz_handle, float *Xvc3 )
input

molconnz_handle
output

Xvc3
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xvc4

Get the chi parameter Xvc4 (Chi valence cluster of order 4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xvc4 ( ehandle molconnz_handle, float *Xvc4 )
input

molconnz_handle
output

Xvc4
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xvpc4

Get the chi parameter Xvpc4 (Chi valence path/cluster of order 4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xvpc4 ( ehandle molconnz_handle, float *Xvpc4 )
input

molconnz_handle
output

Xvpc4
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_Xvchn

Get the chi parameter Xvch[n] (Chi valence chain (ring) of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_Xvchn ( ehandle molconnz_handle, int order, float *Xvchn )
input

molconnz_handle

order
output

Xvchn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_Xvchs

Get the set of chi parameters Xvch(s) (Chi valence chain (ring) of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, Xvchs, will have data indexed for orders 0 to orderlimit, but ring sizes of 0, 1, and 2, i.e., Xvchs[0], Xvchs[1] and Xvchs[2] are not valid and these values are zero.

form

int eslc_molconnz_chi_get_all_Xvchs ( ehandle molconnz_handle, int orderlimit, float *Xvchs )
input

molconnz_handle

orderlimit
output

Xvchs
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dX0

Get the chi parameter dX0 (Chi simple path difference of length (order) 0) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dX0 ( ehandle molconnz_handle, float *dX0 )
input

molconnz_handle
output

dX0
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dX1

Get the chi parameter dX1 (Chi simple path difference of length (order) 1) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dX1 ( ehandle molconnz_handle, float *dX1 )
input

molconnz_handle
output

dX1
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dX2

Get the chi parameter dX2 (Chi simple path difference of length (order) 2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dX2 ( ehandle molconnz_handle, float *dX2 )
input

molconnz_handle
output

dX2
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dXpn

Get the chi parameter dXp[n] (Chi simple path difference of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dXpn ( ehandle molconnz_handle, int order, float *dXpn )
input

molconnz_handle

order
output

dXpn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_dXps

Get the set of chi parameters dXp(s) (Chi simple path differences of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, dXps, will have data indexed for orders 0 to orderlimit, where dXps[0] = dX0, dXps[1] = dX1 and dXps[2] = dX2.

form

int eslc_molconnz_chi_get_all_dXps ( ehandle molconnz_handle, int orderlimit, float *dXps )
input

molconnz_handle

orderlimit
output

dXps
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dXv0

Get the chi parameter dXv0 (Chi valence path difference of length (order) 0) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dXv0 ( ehandle molconnz_handle, float *dXv0 )
input

molconnz_handle
output

dXv0
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dXv1

Get the chi parameter dXv1 (Chi valence path difference of length (order) 1) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dXv1 ( ehandle molconnz_handle, float *dXv1 )
input

molconnz_handle
output

dXv1
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dXv2

Get the chi parameter dXv2 (Chi valence path difference of length (order) 2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dXv2 ( ehandle molconnz_handle, float *dXv2 )
input

molconnz_handle
output

dXv2
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_dXvpn

Get the chi parameter dXvp[n] (Chi valence path difference of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_dXvpn ( ehandle molconnz_handle, int order, float *dXvpn )
input

molconnz_handle

order
output

dXvpn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_dXvps

Get the set of chi parameters dXvp(s) (Chi valence path differences of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, dXvps, will have data indexed for orders 0 to orderlimit, where dXvps[0] = dXv0, dXvps[1] = dXv1 and dXvps[2] = dXv2.

form

int eslc_molconnz_chi_get_all_dXvps ( ehandle molconnz_handle, int orderlimit, float *dXvps )
input

molconnz_handle

orderlimit
output

dXvps
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nX0

Get the chi parameter nX0 (count of paths of length (order) 0) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nX0 ( ehandle molconnz_handle, int *nX0 )
input

molconnz_handle
output

nX0
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nX1

Get the chi parameter nX1 (count of paths of length (order) 1) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nX1 ( ehandle molconnz_handle, int *nX1 )
input

molconnz_handle
output

nX1
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nX2

Get the chi parameter nX2 (count of paths of length (order) 2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nX2 ( ehandle molconnz_handle, int *nX2 )
input

molconnz_handle
output

nX2
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nXpn

Get the chi parameter nXp[n] (count of paths of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nXpn ( ehandle molconnz_handle, int order, int *nXpn )
input

molconnz_handle

order
output

nXpn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_nXps

Get the set of chi parameters nXp(s) (counts of paths of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, nXps, will have data indexed for orders 0 to orderlimit, where nXps[0] = nX0, nXps[1] = nX1 and nXps[2] = nX2.

form

int eslc_molconnz_chi_get_all_nXps ( ehandle molconnz_handle, int orderlimit, int *nXps )
input

molconnz_handle

orderlimit
output

nXps
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nXc3

Get the chi parameter nXc3 (count of clusters of order 3) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nXc3 ( ehandle molconnz_handle, int *nXc3 )
input

molconnz_handle
output

Xc3
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nXc4

Get the chi parameter nXc4 (count of clusters of order 4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nXc4 ( ehandle molconnz_handle, int *nXc4 )
input

molconnz_handle
output

nXc4
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nXpc4

Get the chi parameter nXpc4 (count of path/clusters of order 4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nXpc4 ( ehandle molconnz_handle, int *nXpc4 )
input

molconnz_handle
output

nXpc4
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_nXchn

Get the chi parameter nXch[n] (count of rings of length (order) n, n>2) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_nXchn ( ehandle molconnz_handle, int order, int *nXchn )
input

molconnz_handle

order
output

nXchn
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_all_nXchs

Get the set of chi parameters nXch(s) (count of rings of lengths (orders) 3 to orderlimit) for the molecule object associated with a molconnz data object. The output array, nXchs, will have data indexed for orders 0 to orderlimit, but ring sizes of 0, 1, and 2, i.e., nXchs[0], nXchs[1] and nXchs[2] are not valid and these values are zero.

form

int eslc_molconnz_chi_get_all_nXchs ( ehandle molconnz_handle, int orderlimit, int *nXchs )
input

molconnz_handle

orderlimit
output

nXchs
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_knotp

Get the chi parameter knotp (difference of Xc3 and Xpc4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_knotp ( ehandle molconnz_handle, float *knotp )
input

molconnz_handle
output

knotp
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_knotpv

Get the chi parameter knotpv (difference of Xvc3 and Xvpc4) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_knotpv ( ehandle molconnz_handle, float *knotpv )
input

molconnz_handle
output

knotpv
return

TRUE:success

FALSE:failure

eslc_molconnz_chi_get_graphcomplexity

Get the chi parameter graphcomplexity (ntpaths/nvx) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_chi_get_graphcomplexity ( ehandle molconnz_handle, float *graphcomplexity )
input

molconnz_handle
output

graphcomplexity
return

TRUE:success

FALSE:failure

Chi Methods

eslc_molconnz_chi_find_Xp_string

Find (and return) a formatted character string with the values of X0, X1, X2, and Xp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xp_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xpstring

eslc_molconnz_chi_find_Xvp_string

Find (and return) a formatted character string with the values of Xv0, Xv1, Xv2, and Xvp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xvp_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvpstring

eslc_molconnz_chi_find_Xc_Xpc_Xch_string

Find (and return) a formatted character string with the values of Xc3, Xc4, Xpc4, and Xch[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xc_Xpc_Xch_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xc_Xpc_Xchstring

eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_string

Find (and return) a formatted character string with the values of Xvc3, Xvc4, Xvpc4, and Xvch[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvc_Xvpc_Xvchstring

eslc_molconnz_chi_find_dXp_string

Find (and return) a formatted character string with the values of dX0, dX1, dX2, and dXp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_dXp_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXpstring

eslc_molconnz_chi_find_dXvp_string

Find (and return) a formatted character string with the values of dXv0, dXv1, dXv2, and dXvp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_dXvp_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXvpstring

eslc_molconnz_chi_find_nXp_string

Find (and return) a formatted character string with the values of nX0, nX1, nX2, and nXp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_nXp_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXpstring

eslc_molconnz_chi_find_nXc_nXpc_nXch_string

Find (and return) a formatted character string with the values of nXc3, nXc4, nXpc4, and nXch[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_nXc_nXpc_nXch_string ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXc_nXpc_nXchstring

eslc_molconnz_chi_find_Xp_namestring

Find (and return) a formatted character string that lists the variable names X0, X1, X2, and Xp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xp_string.

form

char *eslc_molconnz_chi_find_Xp_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xpnamestring

eslc_molconnz_chi_find_Xvp_namestring

Find (and return) a formatted character string that lists the variable names Xv0, Xv1, Xv2, and Xvp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xvp_string.

form

char *eslc_molconnz_chi_find_Xvp_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvpnamestring

eslc_molconnz_chi_find_Xc_Xpc_Xch_namestring

Find (and return) a formatted character string that lists the variable names Xc3, Xc4, Xpc4, and Xch[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xc_Xpc_Xch_string.

form

char *eslc_molconnz_chi_find_Xc_Xpc_Xch_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xc_Xpc_Xchnamestring

eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_namestring

Find (and return) a formatted character string that lists the variable names Xvc3, Xvc4, Xvpc4, and Xvch[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_string.

form

char *eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvc_Xvpc_Xvchnamestring

eslc_molconnz_chi_find_dXp_namestring

Find (and return) a formatted character string that lists the variable names dX0, dX1, dX2, and dXp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_dXp_string.

form

char *eslc_molconnz_chi_find_dXp_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXpnamestring

eslc_molconnz_chi_find_dXvp_namestring

Find (and return) a formatted character string that lists the variable names dXv0, dXv1, dXv2, and dXvp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_dXvp_string.

form

char *eslc_molconnz_chi_find_dXvp_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXvpnamestring

eslc_molconnz_chi_find_nXp_namestring

Find (and return) a formatted character string that lists the variable names nX0, nX1, nX2, and nXp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_nXp_string.

form

char *eslc_molconnz_chi_find_nXp_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXpnamestring

eslc_molconnz_chi_find_nXc_nXpc_nXch_namestring

Find (and return) a formatted character string that lists the variable names nXc3, nXc4, nXpc4, and nXch[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_nXc_nXpc_nXch_namestring.

form

char *eslc_molconnz_chi_find_nXc_nXpc_nXch_namestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXc_nXpc_nXchnamestring

eslc_molconnz_chi_find_Xp_CSVstring

Find (and return) a comma-separated formatted character string with the values of X0, X1, X2, and Xp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xp_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xpstring

eslc_molconnz_chi_find_Xvp_CSVstring

Find (and return) a comma-separated formatted character string with the values of Xv0, Xv1, Xv2, and Xvp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xvp_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvpstring

eslc_molconnz_chi_find_Xc_Xpc_Xch_CSVstring

Find (and return) a comma-separated formatted character string with the values of Xc3, Xc4, Xpc4, and Xch[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xc_Xpc_Xch_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xc_Xpc_Xchstring

eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_CSVstring

Find (and return) a comma-separated formatted character string with the values of Xvc3, Xvc4, Xvpc4, and Xvch[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvc_Xvpc_Xvchstring

eslc_molconnz_chi_find_dXp_CSVstring

Find (and return) a comma-separated formatted character string with the values of dX0, dX1, dX2, and dXp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_dXp_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXpstring

eslc_molconnz_chi_find_dXvp_CSVstring

Find (and return) a comma-separated formatted character string with the values of dXv0, dXv1, dXv2, and dXvp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_dXvp_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXvpstring

eslc_molconnz_chi_find_nXp_CSVstring

Find (and return) a comma-separated formatted character string with the values of nX0, nX1, nX2, and nXp[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_nXp_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXpstring

eslc_molconnz_chi_find_nXc_nXpc_nXch_CSVstring

Find (and return) a comma-separated formatted character string with the values of nXc3, nXc4, nXpc4, and nXch[n], for n=3 to orderlimit, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_chi_find_nXc_nXpc_nXch_CSVstring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXc_nXpc_nXchstring

eslc_molconnz_chi_find_Xp_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names X0, X1, X2, and Xp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xp_string.

form

char *eslc_molconnz_chi_find_Xp_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xpnamestring

eslc_molconnz_chi_find_Xvp_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names Xv0, Xv1, Xv2, and Xvp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xvp_string.

form

char *eslc_molconnz_chi_find_Xvp_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvpnamestring

eslc_molconnz_chi_find_Xc_Xpc_Xch_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names Xc3, Xc4, Xpc4, and Xch[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xc_Xpc_Xch_string.

form

char *eslc_molconnz_chi_find_Xc_Xpc_Xch_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xc_Xpc_Xchnamestring

eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names Xvc3, Xvc4, Xvpc4, and Xvch[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_string.

form

char *eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

Xvc_Xvpc_Xvchnamestring

eslc_molconnz_chi_find_dXp_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names dX0, dX1, dX2, and dXp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_dXp_string.

form

char *eslc_molconnz_chi_find_dXp_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXpnamestring

eslc_molconnz_chi_find_dXvp_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names dXv0, dXv1, dXv2, and dXvp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_dXvp_string.

form

char *eslc_molconnz_chi_find_dXvp_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

dXvpnamestring

eslc_molconnz_chi_find_nXp_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names nX0, nX1, nX2, and nXp[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_nXp_string.

form

char *eslc_molconnz_chi_find_nXp_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXpnamestring

eslc_molconnz_chi_find_nXc_nXpc_nXch_CSVnamestring

Find (and return) a comma-separated formatted character string that lists the variable names nXc3, nXc4, nXpc4, and nXch[n], for n=3 to orderlimit, i.e., the variables returned by eslc_molconnz_chi_find_nXc_nXpc_nXch_namestring.

form

char *eslc_molconnz_chi_find_nXc_nXpc_nXch_CSVnamestring ( ehandle molconnz_handle, int orderlimit )
input

molconnz_handle

orderlimit
output

none
return

nXc_nXpc_nXchnamestring

Kappa Properties

eslc_molconnz_kappa_get_k0

Get the kappa parameter k0 (kappa-zero) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_k0 ( ehandle molconnz_handle, float *k0 )
input

molconnz_handle
output

k0
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_k1

Get the kappa parameter k1 (kappa simple of order one) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_k1 ( ehandle molconnz_handle, float *k1 )
input

molconnz_handle
output

k1
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_k2

Get the kappa parameter k2 (kappa simple of order two) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_k2 ( ehandle molconnz_handle, float *k2 )
input

molconnz_handle
output

k2
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_k3

Get the kappa parameter k3 (kappa simple of order three) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_k3 ( ehandle molconnz_handle, float *k3 )
input

molconnz_handle
output

k3
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_ka1

Get the kappa parameter ka1 (kappa alpha of order one) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_ka1 ( ehandle molconnz_handle, float *ka1 )
input

molconnz_handle
output

ka1
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_ka2

Get the kappa parameter ka2 (kappa alpha of order two) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_ka2 ( ehandle molconnz_handle, float *ka2 )
input

molconnz_handle
output

ka2
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_ka3

Get the kappa parameter ka3 (kappa alpha of order three) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_ka3 ( ehandle molconnz_handle, float *ka3 )
input

molconnz_handle
output

ka3
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_all_kappas

Get the set of kappa parameters as an ordered array: k0, k1, k2, k3, ka1, ka2, ka3, for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_all_kappas ( ehandle molconnz_handle, float *kappas )
input

molconnz_handle
output

kappas
return

TRUE:success

FALSE:failure

eslc_molconnz_kappa_get_phia

Get the kappa parameter phia (flexibility index, k1*k2/nvx) or the molecule object associated with a molconnz data object.

form

int eslc_molconnz_kappa_get_phia ( ehandle molconnz_handle, float *phia )
input

molconnz_handle
output

phia
return

TRUE:success

FALSE:failure

Kappa Methods

eslc_molconnz_kappa_find_kappa_string

Find (and return) a formatted character string with the values of k0, k1, k2, k3, ka1, ka2, and ka3, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_kappa_find_kappa_string ( int molconnz_handle )
input

molconnz_handle
output

none
return

kappa string

eslc_molconnz_kappa_find_kappa_namestring

Find (and return) a formatted character string that lists the variable names k0, k1, k2, k3, ka1, ka2, and ka3, i.e., the variables returned by eslc_molconnz_kappa_find_kappa_string.

form

char *eslc_molconnz_kappa_find_kappa_namestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

kappa namestring

eslc_molconnz_kappa_find_kappa_CSVstring

Find (and return) a formatted comma-separated character string with the values of k0, k1, k2, k3, ka1, ka2, and ka3, for the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_kappa_find_kappa_CSVstring ( int molconnz_handle )
input

molconnz_handle
output

none
return

kappa string

eslc_molconnz_kappa_find_kappa_CSVnamestring

Find (and return) a formatted comma-separated character string that lists the variable names k0, k1, k2, k3, ka1, ka2, and ka3, i.e., the variables returned by eslc_molconnz_kappa_find_kappa_string.

form

char *eslc_molconnz_kappa_find_kappa_CSVnamestring ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

kappa namestring

Topology Properties

eslc_molconnz_topology_get_W

Get the topology parameter W (Wiener number) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_W ( ehandle molconnz_handle, int *W )
input

molconnz_handle
output

W
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Wp

Get the topology parameter Wp (Wiener p number) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Wp ( ehandle molconnz_handle, int *Wp )
input

molconnz_handle
output

Wp
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Pf

Get the topology parameter Pf (Platt f number) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Pf ( ehandle molconnz_handle, int *Pf )
input

molconnz_handle
output

Pf
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_WT

Get the topology parameter WT (total Wiener number) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_WT ( ehandle molconnz_handle, int *WT )
input

molconnz_handle
output

WT
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Tg

Get the topology parameter Tg (count of terminal groups) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Tg ( ehandle molconnz_handle, int *Tg )
input

molconnz_handle
output

Tg
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Tg3

Get the topology parameter Tg3 (count of terminal groups separated by three edges) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Tg3 ( ehandle molconnz_handle, int *Tg3 )
input

molconnz_handle
output

Tg3
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Tm

Get the topology parameter Tm (count of terminal methyls) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Tm ( ehandle molconnz_handle, int *Tm )
input

molconnz_handle
output

Tm
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Tm3

Get the topology parameter Tm3 (count of terminal methyls separated by three edges) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Tm3 ( ehandle molconnz_handle, int *Tm3 )
input

molconnz_handle
output

Tm3
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_IDC

Get the topology parameter IDC (Bonchev-Trinajstic information index: IDC) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_IDC ( ehandle molconnz_handle, float *IDC )
input

molconnz_handle
output

IDC
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_IDCbar

Get the topology parameter IDCbar (Bonchev-Trinajstic information index: IDCbar) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_IDCbar ( ehandle molconnz_handle, float *IDCbar )
input

molconnz_handle
output

IDCbar
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_IDW

Get the topology parameter IDW (Bonchev-Trinajstic information index: IDW) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_IDW ( ehandle molconnz_handle, float *IDW )
input

molconnz_handle
output

IDW
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_IDWbar

Get the topology parameter IDWbar (Bonchev-Trinajstic information index: IDWbar) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_IDWbar ( ehandle molconnz_handle, float *IDWbar )
input

molconnz_handle
output

IDWbar
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Qs

Get the topology parameter Qs (polarity descriptor) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Qs ( ehandle molconnz_handle, float *Qs )
input

molconnz_handle
output

Qs
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Qsv

Get the topology parameter Qsv (polarity descriptor) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Qsv ( ehandle molconnz_handle, float *Qsv )
input

molconnz_handle
output

Qsv
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_Qv

Get the topology parameter Qv (polarity descriptor) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_Qv ( ehandle molconnz_handle, float *Qv )
input

molconnz_handle
output

Qv
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_shannonindex

Get the topology parameter Si (Shannon index) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_shannonindex ( ehandle molconnz_handle, float *shannonindex )
input

molconnz_handle
output

shannonindex
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_informationcontent

Get the topology parameter informationcontent (Si*nvx) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_informationcontent ( ehandle molconnz_handle, float *informationcontent )
input

molconnz_handle
output

informationcontent
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_totalvalencetopoindex

Get the topology parameter totalvalencetopoindex (Total Valence Topological Index) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_totalvalencetopoindex ( ehandle molconnz_handle, float *totalvalencetopoindex )
input

molconnz_handle
output

totalvalencetopoindex
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_redundancy

Get the topology parameter redundancy (1.0 - [Si/log₁₀(nvx)]) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_redundancy ( ehandle molconnz_handle, float *redundancy )
input

molconnz_handle
output

redundancy
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_get_atomsymmetryclasses

Get the topology parameter atomsymmetryclasses (count of unique symmetry classes) for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_get_atomsymmetryclasses ( ehandle molconnz_handle, int *atomsymmetryclasses )
input

molconnz_handle
output

atomsymmetryclasses
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_symmetryclass_get_count

Get the count of atoms that are members of the symmetry class identified by classnumber for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_symmetryclass_get_count ( ehandle molconnz_handle, int classnumber, int *classcount )
input

molconnz_handle

classnumber
output

classcount
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_symmetryclass_get_all_counts

Get the counts of atoms that are members of all symmetry classes for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_symmetryclass_get_all_counts ( ehandle molconnz_handle, int *classcounts )
input

molconnz_handle
output

classcounts
return

TRUE:success

FALSE:failure

eslc_molconnz_topology_symmetryclass_get_atomnumbers

Get the numbers of the atoms that are members of the symmetry class identified by classnumber for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_topology_symmetryclass_get_atomnumbers ( ehandle molconnz_handle, int classnumber, int *classatomnumbers )
input

molconnz_handle

classnumber
output

classatomnumbers
return

TRUE:success

FALSE:failure

Topology Methods

eslc_molconnz_topology_find_symmetryreportstring

Find (and return) a formatted character string that details the symmetry data for a symmetry class (classnumber) in the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_topology_find_symmetryreportstring ( ehandle molconnz_handle, int classnumber )
input

molconnz_handle

classnumber
output

none
return

symmetryreportstring

eslc_molconnz_topology_find_symmetryreportheader

Find (and return) a formatted character string that lists the variable names returned by eslc_molconnz_topology_find_symmetryreportstring. This would be an appropriate header for reporting symmetry information.

form

char *eslc_molconnz_topology_find_symmetryreportheader ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

symmetryreportstringheader

Ring Properties

eslc_molconnz_ring_get_type

Get the type of the ring identified by ringnumber for the molecule object associated with a molconnz data object. See ringparms.html or molconnz.h for a description of the ring types.

form

int eslc_molconnz_ring_get_type ( ehandle molconnz_handle, int ringnumber, int *ringtype )
input

molconnz_handle

ringnumber
output

ringtype
return

TRUE:success

FALSE:failure

eslc_molconnz_ring_get_all_types

Get the types of all rings for the molecule object associated with a molconnz data object. See ringparms.html or molconnz.h for a description of the ring types.

form

int eslc_molconnz_ring_get_all_types ( ehandle molconnz_handle, int *ringtypes )
input

molconnz_handle
output

ringtypes
return

TRUE:success

FALSE:failure

eslc_molconnz_ring_get_size

Get the size of the ring identified by ringnumber for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_ring_get_size ( ehandle molconnz_handle, int ringnumber, int *ringsize )
input

molconnz_handle

ringnumber
output

ringsize
return

TRUE:success

FALSE:failure

eslc_molconnz_ring_get_all_sizes

Get the sizes of all rings for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_ring_get_all_sizes ( ehandle molconnz_handle, int *ringsizes )
input

molconnz_handle
output

ringsizes
return

TRUE:success

FALSE:failure

eslc_molconnz_ring_get_aromaticity

Get the aromaticity of the ring identified by ringnumber for the molecule object associated with a molconnz data object. See ringparms.html or molconnz.h for a description of aromaticity.

form

int eslc_molconnz_ring_get_aromaticity ( ehandle molconnz_handle, int ringnumber, int *ringaromaticity )
input

molconnz_handle

ringnumber
output

ringaromaticity
return

TRUE:success

FALSE:failure

eslc_molconnz_ring_get_all_aromaticities

Get the aromaticities of all rings for the molecule object associated with a molconnz data object. See ringparms.html or molconnz.h for a description of aromaticity.

form

int eslc_molconnz_ring_get_all_aromaticities ( ehandle molconnz_handle, int *ringaromaticities )
input

molconnz_handle
output

ringaromaticities
return

TRUE:success

FALSE:failure

eslc_molconnz_ring_get_atomnumbers

Get the numbers for the atoms in he ring identified by ringnumber for the molecule object associated with a molconnz data object.

form

int eslc_molconnz_ring_get_atomnumbers ( ehandle molconnz_handle, int ringnumber, int *ringatomnumbers )
input

molconnz_handle

ringnumber
output

ringatomnumbers
return

TRUE:success

FALSE:failure

Ring Methods

eslc_molconnz_ring_find_ringreportstring

Find (and return) a formatted character string that details the data for a ring in the molecule object associated with a molconnz data object.

form

char *eslc_molconnz_ring_find_ringreportstring ( ehandle molconnz_handle, int ringnumber )
input

molconnz_handle

ringnumber
output

none
return

ringreportstring

eslc_molconnz_ring_find_ringreportheader

Find (and return) a formatted character string that lists the variable names returned by eslc_molconnz_ring_find_ringreportstring. This would be an appropriate header for reporting ring information.

form

char *eslc_molconnz_ring_find_ringreportheader ( ehandle molconnz_handle )
input

molconnz_handle
output

none
return

ringreportstringheader

Molconn-Z 3.50 Legacy

These are functions designed to emulate the results output from Molconn-Z 3.50. In particular the ".S" file has become a standard of input into analysis programs for several installations of Molconn-Z.

eslc_molconnz_print_350_Sfile_data

Print (to standard output) a formatted output similar to the ".S" file of Molconn-Z 3.50. The "moleculenumber" is passed through this function, i.e., it is an identifier generated by the main program.

form

int eslc_molconnz_print_350_Sfile_data ( ehandle molconnz_handle, int moleculenumber )
input

molconnz_handle

moleculenumber
output

formatted data to standard out
return

TRUE:success

FALSE:failure

eslc_molconnz_print_350_Sfile_names

Print (to standard output) a formatted output listing the specific variable names that will be printed by a call to eslc_molconnz_print_350_Sfile_data.

form

int eslc_molconnz_print_350_Sfile_names ( ehandle molconnz_handle )
input

molconnz_handle
output

formatted data to standard out
return

TRUE:success

FALSE:failure

eslc_molconnz_350_Sfile_set_all_records

Set the case that all 50 of the Sfile records are to be printed by a call to eslc_molconnz_print_350_Sfile_data.

form

int eslc_molconnz_350_Sfile_set_all_records ( )
input

none
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_350_Sfile_unset_all_records

Set the case that none of the Sfile records are to be printed by a call to eslc_molconnz_print_350_Sfile_data.

form

int eslc_molconnz_350_Sfile_unset_all_records ( )
input

none
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_350_Sfile_set_record

Set the case that the Sfile record corresponding to recordnumber is to be printed by a call to eslc_molconnz_print_350_Sfile_data.

form

int eslc_molconnz_350_Sfile_set_record ( int recordnumber )
input

recordnumber
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_350_Sfile_unset_record

Set the case that the Sfile record corresponding to recordnumber is not to be printed by a call to eslc_molconnz_print_350_Sfile_data.

form

int eslc_molconnz_350_Sfile_unset_record ( int recordnumber )
input

recordnumber
output

none
return

TRUE:success

FALSE:failure

Molconn-Z 4.00 Output

These are functions used to output Molconn-Z data on a record basis. These records are based on the on the traditional ".S" file of Molconn-Z 3.50 and earlier, but do have notable differences. See the Molconn-Z manual at http://www.edusoft-lc.com/molconn/manuals/400/ for a description of the records contents, etc.

eslc_molconnz_write_400_Sfile_data

Write to the FILE unit a formatted record output referred to as the Molconn-Z ".S" file. The "moleculenumber" is passed through this function, i.e., it is an identifier generated by the main program. The "molconnzstatus" also comes from the main program -- if TRUE all selected records are printed; if FALSE only record number 1 is printed.

form

int eslc_molconnz_write_400_Sfile_data ( ehandle molconnz_handle, int moleculenumber, int molconnzstatus, FILE *result )
input

molconnz_handle

moleculenumber

molconnzstatus

result
output

file of data...

TRUE:success

FALSE:failure

eslc_molconnz_write_400_Sfile_names

Write to the FILE unit a formatted output listing the specific variable names that will be printed by a call to eslc_molconnz_write_400_Sfile_data.

form

int eslc_molconnz_write_400_Sfile_names ( ehandle molconnz_handle, FILE *result )
input

molconnz_handle

result
output

file of data...

TRUE:success

FALSE:failure

eslc_molconnz_400_Sfile_set_all_records

Set the case that all of the Sfile records are to be printed by a call to eslc_molconnz_write_400_Sfile_data.

form

int eslc_molconnz_400_Sfile_set_all_records ( )
input

none
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_400_Sfile_set_useful_records

Set the case that the "useful" set of the Sfile records are to be printed by a call to eslc_molconnz_write_400_Sfile_data.

form

int eslc_molconnz_400_Sfile_set_useful_records ( )
input

none
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_400_Sfile_unset_all_records

Set the case that none of the Sfile records are to be printed by a call to eslc_molconnz_write_400_Sfile_data.

form

int eslc_molconnz_400_Sfile_unset_all_records ( )
input

none
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_400_Sfile_set_record

Set the case that the Sfile record corresponding to recordnumber is to be printed by a call to eslc_molconnz_write_400_Sfile_data.

form

int eslc_molconnz_400_Sfile_set_record ( int recordnumber )
input

recordnumber
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_400_Sfile_unset_record

Set the case that the Sfile record corresponding to recordnumber is not to be printed by a call to eslc_molconnz_write_400_Sfile_data.

form

int eslc_molconnz_400_Sfile_unset_record ( int recordnumber )
input

recordnumber
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_write_400_edge_data

Write to the FILE unit a formatted output of the molecule's edge E-State data. The edgedescriptors variable controls the format of the output edge name, whether it is the unique id code (numerical) or a string.

form

int eslc_molconnz_write_400_edge_data ( ehandle molconnz_handle, int edgedescriptors, FILE *result )
input

molconnz_handle

edgedescriptors

result
output

file of data...

TRUE:success

FALSE:failure

Molconn-Z Grid Objects

Molconn-Z Grid Creation

eslc_molconnz_init_grid_map

Initialize the molconnz grid map data object using a molconnz data object and a grid box data object. Note that most calculational setup parameters must be set after this toolkit call is issued, but before either the eslc_molconnz_grid_calculate_estate_map or eslc_molconnz_grid_calculate_hestate_map call is issued.

form

int eslc_molconnz_init_grid_map ( ehandle molconnz_handle, ehandle grid_box_handle, ehandle *molconnz_grid_handle )
input

molconnz_handle

grid_box_handle
output

molconnz_grid_handle
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_calculate_estate_map

Calculate the Electrotopological State map using the parameters and data objects defined in the molconnz grid data object. The eslc_molconnz_init_grid_map command must precede this call.

form

int eslc_molconnz_grid_calculate_estate_map ( ehandle molconnz_grid_handle )
input

molconnz_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_calculate_hestate_map

Calculate the Hydrogen Electrotopological State map using the parameters and data objects defined in the molconnz grid data object. The eslc_molconnz_init_grid_map command must precede this call.

form

int eslc_molconnz_grid_calculate_hestate_map ( ehandle molconnz_grid_handle )
input

molconnz_grid_handle
output

none
return

TRUE:success

FALSE:failure

Molconn-Z Grid Properties

eslc_molconnz_grid_get_map

Get the handle for the grid map object associated with a molconnz grid object.

form

int eslc_molconnz_grid_get_map ( ehandle molconnz_grid_handle, ehandle *grid_map_handle )
input

molconnz_grid_handle
output

grid_map_handle
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_molecule

Get the handle for the molecule object associated with a molconnz grid object.

form

int eslc_molconnz_grid_get_molecule ( ehandle molconnz_grid_handle, ehandle *molecule_handle )
input

molconnz_grid_handle
output

molecule_handle
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_molconnz

Get the handle for the molconnz data object associated with a molconnz grid object.

form

int eslc_molconnz_grid_get_molconnz ( ehandle molconnz_grid_handle, ehandle *molconnz_handle )
input

molconnz_grid_handle
output

molconnz_handle
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_distancefunction_form

Set the form of the distance function to be used for calculating Molconn-Z grid maps. This represents the behavior of the atomic electrotopological state as a function of distance from the atom. See mczdistfun.html or molconnz.h for a list of available functional forms. Note that the values of n, in eslc_molconnz_grid_set_distancefunction_n and (for some functional forms) m in eslc_molconnz_grid_set_distancefunction_m also need to be set to completely define the distance function.

form

int eslc_molconnz_grid_set_distancefunction_form ( ehandle molconnz_grid_handle, int distancefunction_form )
input

molconnz_grid_handle

distancefunction_form
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_distancefunction_form

Get the currently defined form of the distance function used for calculating Molconn-Z grid maps. This represents the behavior of the atomic electrotopological state as a function of distance from the atom. See mczdistfun.html or molconnz.h for a list of available functional forms.

form

int eslc_molconnz_grid_get_distancefunction_form ( ehandle molconnz_grid_handle, int *distancefunction_form )
input

molconnz_grid_handle
output

distancefunction_form
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_distancefunction_n

Set the parameter n for the distance function. See eslc_molconnz_grid_set_distancefunction_form for more information.

form

int eslc_molconnz_grid_set_distancefunction_n ( ehandle molconnz_grid_handle, float n )
input

molconnz_grid_handle

n
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_distancefunction_n

Get the parameter n for the distance function. See eslc_molconnz_grid_set_distancefunction_form for more information.

form

int eslc_molconnz_grid_get_distancefunction_n ( ehandle molconnz_grid_handle, float *n )
input

molconnz_grid_handle
output

n
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_distancefunction_m

Set the parameter m for (some forms of) the distance function. See eslc_molconnz_grid_set_distancefunction_form for more information.

form

int eslc_molconnz_grid_set_distancefunction_m ( ehandle molconnz_grid_handle, float m )
input

molconnz_grid_handle

m
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_distancefunction_m

Get the parameter m for (some forms of) the distance function. See eslc_molconnz_grid_set_distancefunction_form for more information.

form

int eslc_molconnz_grid_get_distancefunction_m ( ehandle molconnz_grid_handle, float *m )
input

molconnz_grid_handle
output

m
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_maptype

Set the map type for the molconnz grid object. The map type is a definition of the data the map portrays, i.e., E-State or HE-State. See gmapparms.html or molconnz.h for a description of the map types available.

form

int eslc_molconnz_grid_set_maptype ( ehandle molconnz_grid_handle, int maptype )
input

molconnz_grid_handle

maptype
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_maptype

Get the map type for the molconnz grid object. The map type is a definition of the data the map portrays, i.e., E-State or HE-State. See gmapparms.html or molconnz.h for a description of the map types available.

form

int eslc_molconnz_grid_get_maptype ( ehandle molconnz_grid_handle, int *maptype )
input

molconnz_grid_handle
output

maptype
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_volumeaverage_on

Set to TRUE the option flag to calculate volume-averaged molconnz grid maps for a molconnz grid object. The volume-averaged maps use an algorithm that samples points on a cube of +1/3 and -1/3 in x, y and z around each actual grid point and averages these eight points for each actual grid density value. As such, volume-averaged maps calculate approximately eight times slower than maps that are not volume-averaged.

form

int eslc_molconnz_grid_set_volumeaverage_on ( ehandle molconnz_grid_handle )
input

molconnz_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_volumeaverage_off

Set to FALSE the option flag to calculate volume-averaged molconnz grid maps for a molconnz grid object.

form

int eslc_molconnz_grid_set_volumeaverage_off ( ehandle molconnz_grid_handle )
input

molconnz_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_volumeaverage

Get the status (TRUE, FALSE) of the volume-average flag for a molconnz grid object.

form

int eslc_molconnz_grid_get_volumeaverage ( ehandle molconnz_grid_handle, int *volumeaverage )
input

molconnz_grid_handle
output

volumeaverage
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_gridlimits_on

Set to TRUE the option flag to impose grid density limits for the grid maps of a molconnz grid object. The limits themselves, which are applied to grid points "within" van der Waals radii of any atom in the molecule, are set with eslc_molconnz_grid_set_grid_hi and eslc_molconnz_grid_set_grid_lo.

form

int eslc_molconnz_grid_set_gridlimits_on ( ehandle molconnz_grid_handle )
input

molconnz_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_gridlimits_off

Set to FALSE the option flag to impose grid density limits for the grid maps of a molconnz grid object.

form

int eslc_molconnz_grid_set_gridlimits_off ( ehandle molconnz_grid_handle )
input

molconnz_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_gridlimits

Get the status (TRUE, FALSE) of the grid limits flag for a molconnz grid object.

form

int eslc_molconnz_grid_get_gridlimits ( ehandle molconnz_grid_handle, int *gridlimits )
input

molconnz_grid_handle
output

gridlimits
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_grid_hi

Set the value of the upper grid density limit. If the grid limit flag is TRUE, positive-valued grid points within the van der Waals surface of the molecule will be cut off at this limit.

form

int eslc_molconnz_grid_set_grid_hi ( ehandle molconnz_grid_handle, float grid_hi )
input

molconnz_grid_handle

grid_hi
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_grid_hi

Get the value of the upper grid density limit.

form

int eslc_molconnz_grid_get_grid_hi ( ehandle molconnz_grid_handle, float *grid_hi )
input

molconnz_grid_handle
output

grid_hi
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_grid_lo

Set the value of the lower grid density limit. If the grid limit flag is TRUE, negative-valued grid points within the van der Waals surface of the molecule will be cut off at this limit.

form

int eslc_molconnz_grid_set_grid_lo ( ehandle molconnz_grid_handle, float grid_lo )
input

molconnz_grid_handle

grid_lo
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_grid_lo

Get the value of the lower grid density limit.

form

int eslc_molconnz_grid_get_grid_lo ( ehandle molconnz_grid_handle, float *grid_lo )
input

molconnz_grid_handle
output

grid_lo
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_rcutoff

Set the value of the grid range cutoff. During the course of grid map calculation, any atoms farther from the current grid point than this distance cutoff will be ignored.

form

int eslc_molconnz_grid_set_rcutoff ( ehandle molconnz_grid_handle, float rcutoff )
input

molconnz_grid_handle

rcutoff
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_rcutoff

Get the value of the grid range cutoff.

form

int eslc_molconnz_grid_get_rcutoff ( ehandle molconnz_grid_handle, float *rcutoff )
input

molconnz_grid_handle
output

rcutoff
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_set_vdw_limit

Set the value of the van der Waals scaler limit. This parameter, nominally 1.00, is a multiplicative scaler for van der Waals radii; i.e., by setting this parameter to 0.9 all van der Waals radii will be scaled by 0.9.

form

int eslc_molconnz_grid_set_vdw_limit ( ehandle molconnz_grid_handle, float vdw_limit )
input

molconnz_grid_handle

vdw_limit
output

none
return

TRUE:success

FALSE:failure

eslc_molconnz_grid_get_vdw_limit

Get the value of the van der Waals scaler limit.

form

int eslc_molconnz_grid_get_vdw_limit ( ehandle molconnz_grid_handle, float *vdw_limit )
input

molconnz_grid_handle
output

vdw_limit
return

TRUE:success

FALSE:failure