HINT 3.00 Manual: Toolkit Programmers Guide

HINT Toolkit Programmers Guide

Create a hint data object associated with the defined molecule (handle) and add it to the registered hint objects list. The molecule should have less than around 500 atoms if it is to be partitioned using the "calculate" method. (See eslc_hint_molecule_calculate_partition.)

form

int eslc_molecule_create_hint ( ehandle molecule_handle, ehandle *hint_handle )
input

molecule_handle
output

hint_handle
return

TRUE:success

FALSE:failure

eslc_biomolecule_create_hint

Create a hint data object associated with the defined bio(polymer)molecule (handle) and add it to the registered hint objects list. Molecules designated as biomolecules have defined monomers and should be partitioned with the "disctionarey" method. (See eslc_hint_biomolecule_dictionary_partition.)

form

int eslc_biomolecule_create_hint ( ehandle biomolecule_handle, ehandle *hint_handle )
input

biomolecule_handle
output

hint_handle
return

TRUE:success

FALSE:failure

eslc_init_hint

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

form

int eslc_init_hint ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_molecule_copy_hint_molecule

Copy a hint object and its underlying molecule object. Monomerdisposition represents how the monomers in the new molecule will be created. See monomer.h or monomersrc.html for more information.

form

int eslc_hint_molecule_copy_hint_molecule ( ehandle hint_handle_old, ehandle *hint_handle_new, int monomerdisposition )
input

hint_handle_old

monomerdisposition
output

hint_handle_new
return

TRUE:success

FALSE:failure

eslc_hint_create_hint_molecule_from_atomlist

Create new hint and molecule objects from a list of atoms in a partitioned hint object. One application of this function might be to build a hint/molecule object from a list of atoms in a biomolecule that are at contact distance to a ligand. newatomcount is the count of atoms in the list. The monomerdatasource indicates where monomer objects for the new biomolecule (if it is a biomolecule) are to be found. (See monomersrc.html or hint.h.)

form

int eslc_hint_create_hint_molecule_from_atomlist ( ehandle old_hint_handle, int newatomcount, int *list, ehandle *new_hint_handle, int monomerdatasource )
input

old_hint_handle

newatomcount

list

monomerdatasource
output

new_hint_handle
return

TRUE:success

FALSE:failure

eslc_hint_merge_hint_molecules

Create new hint and molecule objects by merging two existing hint (and molecule) objects.The monomerdatasource indicates where monomer objects for the new biomolecule (if it is a biomolecule) are to be found. (See monomersrc.html or hint.h.)

form

int eslc_hint_merge_hint_molecules ( ehandle old_hint_handle1, ehandle old_hint_handle2, ehandle *new_hint_handle, int monomerdatasource )
input

old_hint_handle1

old_hint_handle2

monomerdatasource
output

new_hint_handle
return

TRUE:success

FALSE:failure

eslc_hint_delete_atomlist_from_hint_molecule

Remove atoms (and associated hint attributes) corresponding to the input list. This may be a preferable method to rearrange the atom sets in a group of molecules if it is not necessary to retain the original molecule. For example, this command preceded by eslc_hint_create_hint_molecule_from_atomlist (using the same atom list) would be a good way to split a molecule into two parts. The monomerdisposition indicates what is to happen to monomers that correspond to atoms in the list. (See monomersrc.html or hint.h.)

form

int eslc_hint_delete_atomlist_from_hint_molecule ( ehandle hint_handle, int deleteatomcount, int *list, int monomerdisposition )
input

hint_handle

deleteatomcount

list

monomerdisposition
output

none
return

TRUE:success

FALSE:failure

HINT Attributes

eslc_hint_get_molecule

Get the handle for the molecule object associated with the hint object.

form

int eslc_hint_get_molecule ( ehandle hint_handle, ehandle *molecule_handle )
input

hint_handle
output

molecule_handle
return

TRUE:success

FALSE:failure

eslc_hint_get_moltype

Get a flag indicating the "type" of molecule that is associated with the hint object. (See hintmoltype.html or hint.h.)

form

int eslc_hint_get_moltype ( ehandle hint_handle, int *moltype )
input

hint_handle
output

moltype
return

TRUE:success

FALSE:failure

eslc_hint_set_idirect

Set the value of idirect, a variable indicating the type of atom-based direction vectors to be applied to the molecule during partitioning of the molecule. (See directvectors.html and hint.h.)

form

int eslc_hint_set_idirect ( ehandle hint_handle, int idirect )
input

hint_handle

idirect
output

none
return

TRUE:success

FALSE:failure

eslc_hint_get_idirect

Get the value of idirect, a variable indicating the type of atom-based direction vectors to be applied to the molecule during partitioning of the molecule. (See directvectors.html and hint.h.)

form

int eslc_hint_get_idirect ( ehandle hint_handle, int *idirect )
input

hint_handle
output

idirect
return

TRUE:success

FALSE:failure

eslc_hint_set_vectorfocus

Set the value of the vector focus, the focusing power of the direction vectors.

form

int eslc_hint_set_vectorfocus ( ehandle hint_handle, float vectorfocus )
input

hint_handle

vectorfocus
output

none
return

TRUE:success

FALSE:failure

eslc_hint_get_vectorfocus

Get the value of the vector focus, the focusing power of the direction vectors.

form

int eslc_hint_get_vectorfocus ( ehandle hint_handle, float *vectorfocus )
input

hint_handle
output

vectorfocus
return

TRUE:success

FALSE:failure

eslc_hint_get_atomcount

Get the count of atoms in the molecule that is associated with the hint object.

form

int eslc_hint_get_atomcount ( ehandle hint_handle, int *atomcount )
input

hint_handle
output

atomcount
return

TRUE:success

FALSE:failure

HINT Methods

eslc_hint_set_errorbehavior

Certain HINT 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 hinterror.html or hint.h for a description of these errors and response levels.

form
int eslc_hint_set_errorbehavior ( ehandle hint molconnz_handle, int errorcode, int on_errorcode )
input

hint_handle

errorcode

on_errorcode
output

none
return

TRUE:success

FALSE:failure

eslc_hint_get_errorbehavior

Certain HINT 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 hinterror.html or hint.h for a description of these errors and response levels.

form
int eslc_hint_get_errorbehavior ( ehandle hint_handle, int errorcode, int &on_errorcode )
input

hint_handle

errorcode
output

on_errorcode
return

TRUE:success

FALSE:failure

HINT Partition Properties

eslc_hint_partition_get_LogP

Get the LogP (octanol/water) for the partitioned hint object. (If the hint/molecule objects are not partitioned, the NULL result is returned.)

form

int eslc_hint_partition_get_LogP ( ehandle hint_handle, float *LogP )
input

hint_handle
output

LogP
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_logpmethod

Set the method for LogP calculation (partition) for the hint object. The "calculate" method is most appropriate for "Small" molecules; the "dictionary" method is most appropriate for "biopolymers". (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_set_logpmethod ( ehandle hint_handle, int partitionmethod )
input

hint_handle

partitionmethod
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_logpmethod

Get the method for LogP calculation (partition) for the hint object. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_get_logpmethod ( ehandle hint_handle, int *partitionmethod )
input

hint_handle
output

partitionmethod
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_hydrogentreatment

Set the hydrogen treatment parameter. This controls the degree of explict inclusion of hydrogens in partition calculations. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_set_hydrogentreatment ( ehandle hint_handle, int hydrogentreatment )
input

hint_handle

hydrogentreatment
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_hydrogentreatment

Get the hydrogen treatment parameter. This controls the degree of explict inclusion of hydrogens in partition calculations. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_get_solventcondition ( ehandle hint_handle, int *solventcondition )
input

hint_handle
output

hydrogentreatment
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_solventcondition

Set the solvent condition for dictionary partition calculations. The solvent condition controls the ionization states of acidic and basic biopolymer monomers. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_set_solventcondition ( ehandle hint_handle, int solventcondition )
input

hint_handle

solventcondition
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_solventcondition

Get the solvent condition for dictionary partition calculations. The solvent condition controls the ionization states of acidic and basic biopolymer monomers. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_get_solventcondition ( ehandle hint_handle, int *solventcondition )
input

hint_handle
output

solventcondition
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_polarproximitytype

Set the type of polar proximity approximation to be used for partitioning the molecule using the "calculate" method. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_set_polarproximitytype ( ehandle hint_handle, int polarproximitytype )
input

hint_handle

polarproximitytype
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_polarproximitytype

Get the type of polar proximity approximation used for partitioning the molecule using the "calculate" method. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_get_polarproximitytype ( ehandle hint_handle, int *polarproximitytype )
input

hint_handle
output

polarproximitytype
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_polarproxfunction

When partition method is "calculate" and polarproximitytype is "Through Space", this function sets the functional form of the through-space polar proximity approximation. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_set_polarproxfunction ( ehandle hint_handle, int polarproxfunction )
input

hint_handle

polarproxfunction
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_polarproxfunction

When partition method is "calculate" and polarproximitytype is "Through Space", this function gets the functional form of the through-space polar proximity approximation. (See hintpartopt.html or hint.h for a description of options.)

form

int eslc_hint_partition_get_polarproxfunction ( ehandle hint_handle, int *polarproxfunction )
input

hint_handle
output

polarproxfunction
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_polarproxfunction_n

Set the first, n parameter for the through-space polar proximity function, as in eslc_hint_partition_set_polarproxfunction.

form

int eslc_hint_partition_set_polarproxfunction_n ( ehandle hint_handle, float polarproxfunction_n )
input

hint_handle

polarproxfunction_n
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_polarproxfunction_n

Get the first, n parameter for the through-space polar proximity function, as in eslc_hint_partition_set_polarproxfunction.

form

int eslc_hint_partition_get_polarproxfunction_n ( ehandle hint_handle, float *polarproxfunction_n )
input

hint_handle
output

polarproxfunction_n
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_polarproxfunction_m

Set the second, m parameter for the through-space polar proximity function, as in eslc_hint_partition_set_polarproxfunction.

form

int eslc_hint_partition_set_polarproxfunction_m( ehandle hint_handle, float polarproxfunction_m )
input

hint_handle

polarproxfunction_m
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_polarproxfunction_m

Get the second, m parameter for the through-space polar proximity function, as in eslc_hint_partition_set_polarproxfunction.

form

int eslc_hint_partition_get_polarproxfunction_m ( ehandle hint_handle, float *polarproxfunction_m )
input

hint_handle
output

polarproxfunction_m
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_warninglevel_on

Set a flag so that all hint partition warnings are displayed.

form

int eslc_hint_partition_set_warninglevel_on ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_set_warninglevel_off

Set a flag so that all hint partition warnings are not displayed.

form

int eslc_hint_partition_set_warninglevel_off ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_partition_get_warninglevel

Get the display status for hint partition warnings.

form

int eslc_hint_partition_get_warninglevel ( ehandle hint_handle, int *warninglevel )
input

hint_handle
output

warninglevel
return

TRUE:success

FALSE:failure

HINT Partition Methods

eslc_hint_molecule_calculate_partition

Calculate the partition parameters; i.e., LogP, etc., for the hint object. In general, this "calculate" function should be used with small molecules, and not with biopolymer molecule objects. All partition properties previously set will be applied for the calculation.

form

int eslc_hint_molecule_calculate_partition ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_biomolecule_dictionary_partition

Calculate the partition parameters; i.e., LogP, etc., for the hint object. In general, this "dictionary" function should be used with biopolymer molecules. and not with small molecule objects. All partition properties previously set will be applied for the calculation.

form

int eslc_hint_biomolecule_dictionary_partition ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_monomer_atomlist_dictionary_repartition

Repartition the hint object for all monomers specified by atoms in atomlist.

form

int eslc_hint_monomer_atomlist_dictionary_repartition ( ehandle hint_handle, int listlength, int *atomlist )
input

hint_handle

listlength

atomlist
output

none
return

TRUE:success

FALSE:failure

eslc_hint_find_unpartitionedatomcount

Find (and return) the count of atoms in the hint object that have not been partitioned. One application of this would be after a "dictionary" partition to determine the count of atoms that were not recognized by the dictionary database.

form

int eslc_hint_find_unpartitionedatomcount ( ehandle hint_handle )
input

hint_handle
output

none
return

count of unpartitioned atoms

eslc_hint_find_unpartitionedatoms

Find (and return) the count and a list of atoms in the hint object that have not been partitioned. One application of this would be after a "dictionary" partition to determine which atoms that were not recognized by the dictionary database.

form

int eslc_hint_find_unpartitionedatoms ( ehandle hint_handle, int *list )
input

hint_handle
output

list
return

count of unpartitioned atoms

HINT Partition Atom Data Properties

eslc_hint_atomdata_get_a

Get the hydrophobic atom constant, a[i], for the specified atom in the hint object.

form

int eslc_hint_atomdata_get_a ( ehandle hint_handle, int atomnumber, float *a )
input

hint_handle

atomnumber
output

a
return

TRUE:success

FALSE:failure

eslc_hint_atomdata_set_a

Set the hydrophobic atom constant, a[i], for the specified atom in the hint object. In general this should be a rarely used function, except in the case where one is trying to reconstruct a HINT object from a disk file.

form

int eslc_hint_atomdata_set_a ( ehandle hint_handle, int atomnumber, float a )
input

hint_handle

atomnumber

a
output

none
return

TRUE:success

FALSE:failure

eslc_hint_atomdata_get_S

Get the solvent accessible surface area, S[i], for the specified atom in the hint object.

form

int eslc_hint_atomdata_get_S ( ehandle hint_handle, int atomnumber, float *S )
input

hint_handle

atomnumber
output

S
return

TRUE:success

FALSE:failure

eslc_hint_atomdata_set_S

Set the solvent accessible surface area, S[i], for the specified atom in the hint object. In general this should be a rarely used function, except in the case where one is trying to reconstruct a HINT object from a disk file.

form

int eslc_hint_atomdata_set_S ( ehandle hint_handle, int atomnumber, float S )
input

hint_handle

atomnumber

S
output

none
return

TRUE:success

FALSE:failure

eslc_hint_atomdata_get_f

Get the HINT Leo-type fragment constant for an atom. Only the anchor atom (see below) for the fragment will have this data, all other atoms will have a value of zero..

form

int eslc_hint_atomdata_get_f ( ehandle hint_handle, int atomnumber, float *f )
input

hint_handle

atomnumber
output

f
return

TRUE:success

FALSE:failure

eslc_hint_atomdata_get_fanchoratom

Get the anchor atom for a HINT Leo-type fragment constant. Each atom "member" of the fragment records the anchor atom for the fragment, which is the central atom of the multi-atom fragment. If the atom is not a member of a fragment then zero is returned.

form

int eslc_hint_atomdata_get_fanchoratom ( ehandle hint_handle, int atomnumber, int *fanchoratom )
input

hint_handle

atomnumber
output

fanchoratom
return

TRUE:success

FALSE:failure

eslc_hint_atomdata_get_all_as

Get the array of hydrophobic atom constants, a, for all atoms in the hint object.

form

int eslc_hint_atomdata_get_all_as ( ehandle hint_handle, float *as )
input

hint_handle
output

as
return

TRUE:success

FALSE:failure

eslc_hint_atomdata_get_all_Ss

Get the array of solvent accessible surface areas, S, for all atoms in the hint object.

form

int eslc_hint_atomdata_get_all_Ss ( ehandle hint_handle, float *Ss )
input

hint_handle
output

Ss
return

TRUE:success

FALSE:failure

HINT Direction Vectors Creation

eslc_hint_calculate_directionvectors

Create a directionvectors object and calculate the values for the direction vectors based on the values of idirect (eslc_hint_set_idirect) and vectorfocus (eslc_hint_set_vectorfocus).

form

int eslc_hint_calculate_directionvectors ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_delete_directionvectors

Delete the directionvectors object.

form

int eslc_hint_delete_directionvectors ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_attach_directionvectors

Attach an externally-generated directionvectors object to the hint object. This routine allocates the appropriate memory; use eslc_hint_atom_directionvector_set_vectorcount, eslc_hint_atom_directionvector_set_vectordata and eslc_hint_atom_directionvector_set_sphericaldata to set the vector data in the object.

form

int eslc_hint_attach_directionvectors ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

HINT Direction Vectors Properties

eslc_hint_atom_directionvector_get_vectorcount

Get, for the specified atom, the count of direction vectors. The count is a function of the specific geometry, hybridization, etc. of the atom.

form

int eslc_hint_atom_directionvector_get_vectorcount ( ehandle hint_handle, int atomnumber, int *vectorcount )
input

hint_handle

atomnumber
output

vectorcount
return

TRUE:success

FALSE:failure

eslc_hint_atom_directionvector_set_vectorcount

Set, for the specified atom, the count of direction vectors.

form

int eslc_hint_atom_directionvector_set_vectorcount ( ehandle hint_handle, int atomnumber, int vectorcount )
input

hint_handle

atomnumber

vectorcount
output

none
return

TRUE:success

FALSE:failure

eslc_hint_atom_directionvector_set_vectordata

Set, for the specified atom and vector, the "length" and vector direction.

form

int eslc_hint_atom_directionvector_set_vectordata ( ehandle hint_handle, int atomnumber, int vectornumber, float ds, float dx, float dy, float dz )
input

hint_handle

atomnumber

vectornumber

dx, dy and dz
output

none
return

TRUE:success

FALSE:failure

eslc_hint_atom_directionvector_get_vectordata

Get, for the specified atom and vector, the "length" and vector direction. These vectors correspond to lone pairs and/or pi orbitals on the atom. They are calculated based on the specific geometry, hybridization, etc. of the atom.

form

int eslc_hint_atom_directionvector_get_vectordata ( ehandle hint_handle, int atomnumber, int vectornumber, float *ds, float *dx, float *dy, float *dz )
input

hint_handle

atomnumber

vectornumber
output

dx, dy and dz
return

TRUE:success

FALSE:failure

eslc_hint_atom_directionvector_get_sphericaldata

Get, for the specified atom, the spherical (i.e., non-vector) magnitude of the hydropathy. This is the remainder that is not used in a direction vector.

form

int eslc_hint_atom_directionvector_get_sphericaldata ( ehandle hint_handle, int atomnumber, float *ds )
input

hint_handle

atomnumber
output

ds
return

TRUE:success

FALSE:failure

eslc_hint_atom_directionvector_set_sphericaldata

Set, for the specified atom, the spherical (i.e., non-vector) magnitude of the hydropathy.

form

int eslc_hint_atom_directionvector_get_sphericaldata ( ehandle hint_handle, int atomnumber, float *ds )
input

hint_handle

atomnumber

ds
output

none
return

TRUE:success

FALSE:failure

HINT Grid Objects

HINT Grid Creation

eslc_hint_init_grid_unimolecularmap

Initialize the hint grid map data object for unimolecular map calculations (i.e., molecule, complement and intramolecular types) using a hint 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 any of the map calculation calls are issued.

form

int eslc_hint_init_grid_unimolecularmap ( ehandle hint_handle, ehandle grid_box_handle, ehandle *hint_grid_handle )
input

hint_handle

grid_box_handle
output

hint_grid_handle
return

TRUE:success

FALSE:failure

eslc_hint_init_grid_bimolecularmap

Initialize the hint grid map data object for bimolecular map calculations (i.e., intermolecular type) using two hint data objects and a grid box data object. Note that most calculational setup parameters must be set after this toolkit call is issued, but before the map calculation call is issued.

form

int eslc_hint_init_grid_bimolecularmap ( ehandle hint_handle, ehandle hint2_handle, ehandle grid_box_handle, ehandle *hint_grid_handle )
input

hint1_handle

hint2_handle

grid_box_handle
output

hint_grid_handle
return

TRUE:success

FALSE:failure

eslc_hint_grid_calculate_molecule_map

Calculate a "molecule" map using the parameters and data objects defined in the hint grid map data object. A molecule map represents molecular hydropathy as a function of distance. The eslc_hint_init_grid_unimolecularmap command must precede this call.

form

int eslc_hint_grid_calculate_molecule_map ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_calculate_complement_map

Calculate a "complement" map using the parameters and data objects defined in the hint grid map data object. A complement map represents the ideal complementary hydropathy for a molecule object, i.e., an unknown ligand at a known receptor site. The eslc_hint_init_grid_unimolecularmap command must precede this call.

form

int eslc_hint_grid_calculate_complement_map ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_calculate_intramolecular_map

Calculate an "intramolecular" interaction map using the parameters and data objects defined in the hint grid map data object. An intramolecular map represents the hydropathic interactions between non-covalently bound atoms within a single molecule. The eslc_hint_init_grid_unimolecularmap command must precede this call.

form

int eslc_hint_grid_calculate_intramolecular_map ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_calculate_intermolecular_map

Calculate an "intermolecular" interaction map using the parameters and data objects defined in the hint grid map data object. An intermolecular map represents the hydropathic interactions between atoms of two molecules, e.g., as in a ligand binding or protein-protein association. The eslc_hint_init_grid_bimolecularmap command must precede this call.

form

int eslc_hint_grid_calculate_intermolecular_map ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

HINT Grid Properties

eslc_hint_grid_set_distancefunction_form

Set the form of the hint distance function, i.e., the distance dependence of hydropathy. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_set_distancefunction_form ( ehandle hint_grid_handle, int distancefunction_form )
input

hint_grid_handle

distancefunction_form
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_distancefunction_form

Get the form of the hint distance function, i.e., the distance dependence of hydropathy. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_get_distancefunction_form ( ehandle hint_grid_handle, int *distancefunction_form )
input

hint_grid_handle
output

distancefunction_form
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_distancefunction_n

Set the value of n, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_set_distancefunction_n ( ehandle hint_grid_handle, float n )
input

hint_grid_handle

n
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_distancefunction_n

Get the value of n, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_get_distancefunction_n ( ehandle hint_grid_handle, float *n )
input

hint_grid_handle
output

n
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_distancefunction_m

Set the value of m, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_set_distancefunction_m ( ehandle hint_grid_handle, float m )
input

hint_grid_handle

m
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_distancefunction_m

Get the value of m, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_get_distancefunction_m ( ehandle hint_grid_handle, float *m )
input

hint_grid_handle
output

m
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_distancefunction_LJform

Set the functional form of the Lennard-Jones term in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_set_distancefunction_LJform ( ehandle hint_grid_handle, int distancefunction_LJform )
input

hint_grid_handle

distancefunction_LJform
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_distancefunction_LJform

Get the functional form of the Lennard-Jones term in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_grid_get_distancefunction_LJform ( ehandle hint_grid_handle, int *distancefunction_LJform )
input

hint_grid_handle
output

distancefunction_LJform
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_distancefunction_LJfactor

Set the value of the Lennard-Jones scaling factor "A" (the complete hint distance function is: hydropathic_term + A * L-J_term).

form

int eslc_hint_grid_set_distancefunction_LJfactor ( ehandle hint_grid_handle, int distancefunction_LJfactor )
input

hint_grid_handle

distancefunction_LJfactor
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_distancefunction_LJfactor

Get the value of the Lennard-Jones scaling factor "A" (the complete hint distance function is: hydropathic_term + A * L-J_term).

form

int eslc_hint_grid_get_distancefunction_LJfactor ( ehandle hint_grid_handle, int *distancefunction_LJfactor )
input

hint_grid_handle
output

distancefunction_LJfactor
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_maptype

Get the map type for a hint grid object. The map types are defined in gmapparms.html and hint.h.

form

int eslc_hint_grid_get_maptype ( ehandle hint_grid_handle, int *maptype )
input

hint_grid_handle
output

maptype
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_acidbasemodel

Set the value of acidbasemodel that defines which acid/base characteristic of the atoms will dominate the interatomic interactions. (See hintmapparms.html and hint.h for available options.

form

int eslc_hint_grid_set_acidbasemodel ( ehandle hint_grid_handle, int acidbasemodel )
input

hint_grid_handle

acidbasemodel
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_acidbasemodel

Get the value of acidbasemodel that defines which acid/base characteristic of the atoms will dominate the interatomic interactions. (See hintmapparms.html and hint.h for available options.

form

int eslc_hint_grid_get_acidbasemodel ( ehandle hint_grid_handle, int *acidbasemodel )
input

hint_grid_handle
output

acidbasemodel
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_volumeaverage_on

Set to TRUE the option flag to calculate volume-averaged molconnz grid maps for a hint 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_hint_grid_set_volumeaverage_on ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_volumeaverage_off

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

form

int eslc_hint_grid_set_volumeaverage_off ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_volumeaverage

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

form

int eslc_hint_grid_get_volumeaverage ( ehandle hint_grid_handle, int *volumeaverage )
input

hint_grid_handle
output

volumeaverage
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_gridlimits_on

Set to TRUE the option flag to impose grid density limits for the grid maps of a hint 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_hint_grid_set_grid_hi and eslc_hint_grid_set_grid_lo.

form

int eslc_hint_grid_set_gridlimits_on ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_gridlimits_off

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

form

int eslc_hint_grid_set_gridlimits_off ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_gridlimits

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

form

int eslc_hint_grid_get_gridlimits ( ehandle hint_grid_handle, int *gridlimits )
input

hint_grid_handle
output

gridlimits
return

TRUE:success

FALSE:failure

eslc_hint_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_hint_grid_set_grid_hi ( ehandle hint_grid_handle, float grid_hi )
input

hint_grid_handle

grid_hi
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_grid_hi

Get the value of the upper grid density limit.

form

int eslc_hint_grid_get_grid_hi ( ehandle hint_grid_handle, float *grid_hi )
input

hint_grid_handle
output

grid_hi
return

TRUE:success

FALSE:failure

eslc_hint_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_hint_grid_set_grid_lo ( ehandle hint_grid_handle, float grid_lo )
input

hint_grid_handle

grid_lo
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_grid_lo dd>Get the value of the lower grid density limit.

form

int eslc_hint_grid_get_grid_lo ( ehandle hint_grid_handle, float *grid_lo )
input

hint_grid_handle
output

grid_lo
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_intramonomer_on

Set to TRUE the option flag for including intramonomer interactions in intramolecular interaction maps. This flag is ignored for other map types.

form

int eslc_hint_grid_set_intramonomer_on ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_intramonomer_off

Set to FALSE the option flag for including intramonomer interactions in intramolecular interaction maps. This flag is ignored for other map types.

form

int eslc_hint_grid_set_intramonomer_off ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_intramonomer

Get the status (TRUE, FALSE) of the intramonomer interaction flag for a hint grid object.

form

int eslc_hint_grid_get_intramonomer ( ehandle hint_grid_handle, int *intramonomer )
input

hint_grid_handle
output

intramonomer
return

TRUE:success

FALSE:failure

eslc_hint_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_hint_grid_set_rcutoff ( ehandle hint_grid_handle, float rcutoff )
input

hint_grid_handle

rcutoff
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_rcutoff

Get the value of the grid range cutoff.

form

int eslc_hint_grid_get_rcutoff ( ehandle hint_grid_handle, float *rcutoff )
input

hint_grid_handle
output

rcutoff
return

TRUE:success

FALSE:failure

eslc_hint_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_hint_grid_set_vdw_limit ( ehandle hint_grid_handle, float vdw_limit )
input

hint_grid_handle

vdw_limit
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_vdw_limit

Get the value of the van der Waals scaler limit.

form

int eslc_hint_grid_get_vdw_limit ( ehandle hint_grid_handle, float *vdw_limit )
input

hint_grid_handle
output

vdw_limit
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_includeSASA_on

Set to TRUE the option flag for including the solvent accessible surface area (SASA) as a component of density in molecule and complement hint property maps. (If this flag is TRUE, the basis value for each grid point is a[i]S[i] at each atom; if it is FALSE, the basis value is just a[i] at each atom.) This flag is ignored for other map types.

form

int eslc_hint_grid_set_includeSASA_on ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_includeSASA_off

Set to FALSE the option flag for including the solvent accessible surface area (SASA) as a component of density in molecule and complement hint property maps. This flag is ignored for other map types.

form

int eslc_hint_grid_set_includeSASA_off ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_includeSASA

Get the status (TRUE, FALSE) of the include SASA flag for a hint grid object.

form

int eslc_hint_grid_get_includeSASA ( ehandle hint_grid_handle, int *includeSASA )
input

hint_grid_handle
output

includeSASA
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_gridsizescale_on

Set to TRUE the option flag for scaling each grid map value by the volume of the enclosed grid element.

form

int eslc_hint_grid_set_gridsizescale_on ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_gridsizescale_off

Set to FALSE the option flag for scaling each grid map value by the volume of the enclosed grid element.

form

int eslc_hint_grid_set_gridsizescale_off ( ehandle hint_grid_handle )
input

hint_grid_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_gridsizescale dd>Get the status (TRUE, FALSE) of the grid size scaling flag for a hint grid object.

form

int eslc_hint_grid_get_gridsizescale ( ehandle hint_grid_handle, int *gridsizescale )
input

hint_grid_handle
output

gridsizescale
return

TRUE:success

FALSE:failure

eslc_hint_grid_set_map_dataselect

Set the value of dataselect, a flag describing details of the hint grid map calculation. If the grid is of the interaction type, then dataselect identifies which interactions are included. If the grid is of the property type, then dataselect identifies the nature of the property. See hintselect.html or hint.h for a description of the selection options.

form

int eslc_hint_grid_set_map_dataselect ( ehandle hint_grid_handle, int dataselect )
input

hint_grid_handle

dataselect
output

none
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_map_dataselect

Get the value of dataselect, a flag describing details of the hint grid map calculation. If the grid is of the interaction type, then dataselect identifies which interactions are included. If the grid is of the property type, then dataselect identifies the nature of the property. See hintselect.html or hint.h for a description of the selection options.

form

int eslc_hint_grid_get_map_dataselect ( ehandle hint_grid_handle, int *dataselect )
input

hint_grid_handle
output

dataselect
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_map

Get the handle for the grid map associated with the hint grid object.

form

int eslc_hint_grid_get_map ( ehandle hint_grid_handle, ehandle *grid_map_handle )
input

hint_grid_handle
output

grid_map_handle
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_molecule

Get the handle of the (first) molecule object associated with the hint grid object.

form

int eslc_hint_grid_get_molecule ( ehandle hint_grid_handle, ehandle *molecule_handle )
input

hint_grid_handle
output

molecule_handle
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_molecule2

If the hint grid object is bimolecular, get handle of the second molecule object associated with the hint grid object.

(If the hint grid object is unimolecular, NULL will be returned.) form

int eslc_hint_grid_get_molecule2 ( ehandle hint_grid_handle, ehandle *molecule2_handle )
input

hint_grid_handle
output

molecule2_handle
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_hint

Get the handle of the (first) hint object associated with the hint grid object.

form

int eslc_hint_grid_get_hint ( ehandle hint_grid_handle, ehandle *hint_handle )
input

hint_grid_handle
output

hint_handle
return

TRUE:success

FALSE:failure

eslc_hint_grid_get_hint2

If the hint grid object is bimolecular, get handle of the second hint object associated with the hint grid object. (If the hint grid object is unimolecular, NULL will be returned.)

form

int eslc_hint_grid_get_hint2 ( ehandle hint_grid_handle, ehandle *hint2_handle )
input

hint_grid_handle
output

hint2_handle
return

TRUE:success

FALSE:failure

HINT Score Objects

HINT Score Creation

eslc_hint_init_score_unimolecular

Initialize the hint score object for the unimolecular case (i.e., intramolecular type) using a hint data object. Note that most calculational setup parameters must be set after this toolkit call is issued, but before any of the interaction or table calculation calls are issued.

form

int eslc_hint_init_score_unimolecular ( ehandle hint_handle, ehandle *hint_score_handle )
input

hint_handle
output

hint_score_handle
return

TRUE:success

FALSE:failure

eslc_hint_init_score_bimolecular

Initialize the hint score object for the bimolecular case (i.e., intermolecular type) using two hint data objects. Note that most calculational setup parameters must be set after this toolkit call is issued, but before any of the interaction or table calculation calls are issued.

form

int eslc_hint_init_score_bimolecular ( ehandle hint1_handle, ehandle hint2_handle, ehandle *hint_score_handle )
input

hint1_handle

hint2_handle
output

hint_score_handle
return

TRUE:success

FALSE:failure

eslc_hint_score_calculate_intramolecular_interaction

Calculate the intramolecular interactions for the hint score object. The interaction results are properties accessed with some of the functions below. The eslc_hint_init_score_unimolecular command must precede this call.

form

int eslc_hint_score_calculate_intramolecular_interaction ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_calculate_monomer_monomer_interaction

Calculate the interactions between two defined monomers for the hint score object. The interaction results are properties accessed with some of the functions below. Note that the two monomers can be in the same biomolecule object or two different biomolecule objects. Either the eslc_hint_init_score_unimolecular or eslc_hint_init_score_bimolecular command must precede this call.

form

int eslc_hint_score_calculate_monomer_monomer_interaction ( ehandle hint_score_handle, int monomernumber1, int monomernumber2 )
input

hint_score_handle

monomernumber1

monomernumber2
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_calculate_monomer_molecule_interaction

Calculate the interactions between a defined monomer and a molecule for the hint score object. The interaction results are properties accessed with some of the functions below. This is an intermolecular calculation. The monomer is always assumed to be associated with Molecule object one (and this is "interacted with" Molecule object two.) This definition can be reversed with eslc_hint_score_exchange_objects. The eslc_hint_init_score_bimolecular command must precede this call.

form

int eslc_hint_score_calculate_monomer_molecule_interaction ( ehandle hint_score_handle, int monomernumber )
input

hint_score_handle

monomernumber
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_calculate_molecule_molecule_interaction

Calculate the interactions between a two molecules for the hint score object. The interaction results are properties accessed with some of the functions below. This is an intermolecular calculation. The eslc_hint_init_score_bimolecular command must precede this call.

form

int eslc_hint_score_calculate_molecule_molecule_interaction ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

HINT Score Properties

eslc_hint_score_get_interactiontypescore

Get the hint score from the hint score object for the interaction type. The hint scores are set to NULL until one of the score calculate functions, e.g., eslc_hint_score_calculate_molecule_molecule_interaction is executed. See interactions.html or hint.h for a description of interaction types.

form

int eslc_hint_score_get_interactiontypescore ( ehandle hint_score_handle, int interactiontype, float *score )
input

hint_score_handle

interactiontype
output

score
return

TRUE:success

FALSE:failure

eslc_hint_score_get_all_interactiontypescores

Get the hint scoresfrom the hint score object for all interaction types. The hint scores are set to NULL until one of the score calculate functions, e.g., eslc_hint_score_calculate_molecule_molecule_interaction is executed. See interactions.html or hint.h for a description of interaction types. (Note that the array index matches the type descriptors for the returned scores.)

form

int eslc_hint_score_get_all_interactiontypescores ( ehandle hint_score_handle, float *scores )
input

hint_score_handle
output

scores
return

TRUE:success

FALSE:failure

eslc_hint_score_get_distancefunction_form

Get the form of the hint distance function, i.e., the distance dependence of hydropathy. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_score_get_distancefunction_form ( ehandle hint_score_handle, int *distancefunction_form )
input

hint_score_handle
output

distancefunction_form
return

TRUE:success

FALSE:failure

eslc_hint_score_set_distancefunction_n

Set the value of n, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_score_set_distancefunction_n ( ehandle hint_score_handle, float n )
input

hint_score_handle

n
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_distancefunction_n

Get the value of n, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_score_get_distancefunction_n ( ehandle hint_score_handle, float *n )
input

hint_score_handle
output

n
return

TRUE:success

FALSE:failure

eslc_hint_score_set_distancefunction_m

Set the value of m, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_score_set_distancefunction_m ( ehandle hint_score_handle, float m )
input

hint_score_handle

m
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_distancefunction_m

Get the value of m, one of the variables in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_score_get_distancefunction_m ( ehandle hint_score_handle, float *m )
input

hint_score_handle
output

m
return

TRUE:success

FALSE:failure

eslc_hint_score_set_distancefunction_LJform

Set the functional form of the Lennard-Jones term in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_score_set_distancefunction_LJform ( ehandle hint_score_handle, int distancefunction_LJform )
input

hint_score_handle

distancefunction_LJform
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_distancefunction_LJform

Get the functional form of the Lennard-Jones term in the hint distance function. (See hintdistfun.html or hint.h for the available options.)

form

int eslc_hint_score_get_distancefunction_LJform ( ehandle hint_score_handle, int *distancefunction_LJform )
input

hint_score_handle
output

distancefunction_LJform
return

TRUE:success

FALSE:failure

eslc_hint_score_set_distancefunction_LJfactor

Set the value of the Lennard-Jones scaling factor "A" (the complete hint distance function is: hydropathic_term + A * L-J_term).

form

int eslc_hint_score_set_distancefunction_LJfactor ( ehandle hint_score_handle, int distancefunction_LJfactor )
input

hint_score_handle

distancefunction_LJfactor
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_distancefunction_LJfactor

Get the value of the Lennard-Jones scaling factor "A" (the complete hint distance function is: hydropathic_term + A * L-J_term).

form

int eslc_hint_score_get_distancefunction_LJfactor ( ehandle hint_score_handle, int *distancefunction_LJfactor )
input

hint_score_handle
output

distancefunction_LJfactor
return

TRUE:success

FALSE:failure

eslc_hint_score_get_tabletype

Get the table type for a hint score object. The table types are defined in tableparms.html and hint.h.

form

int eslc_hint_score_get_tabletype ( ehandle hint_score_handle, int *tabletype )
input

hint_score_handle
output

tabletype
return

TRUE:success

FALSE:failure

eslc_hint_score_set_intramonomer_on

Set to TRUE the option flag for including intramonomer interactions in intramolecular interaction scores. This flag is ignored for other score object types.

form

int eslc_hint_score_set_intramonomer_on ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_set_intramonomer_off

Set to FALSE the option flag for including intramonomer interactions in intramolecular interaction scores. This flag is ignored for other score object types.

form

int eslc_hint_score_set_intramonomer_off ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_intramonomer

Get the status (TRUE, FALSE) of the intramonomer interaction flag for a hint score object.

form

int eslc_hint_score_get_intramonomer ( ehandle hint_score_handle, int *intramonomer )
input

hint_score_handle
output

intramonomer
return

TRUE:success

FALSE:failure

eslc_hint_score_set_rcutoff

Set the value of the score range cutoff. During the course of score calculation, any atom-atom interaction farther than this distance cutoff will be ignored.

form

int eslc_hint_score_set_rcutoff ( ehandle hint_score_handle, float rcutoff )
input

hint_score_handle

rcutoff
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_rcutoff

Get the value of the score range cutoff.

form

int eslc_hint_score_get_rcutoff ( ehandle hint_score_handle, float *rcutoff )
input

hint_score_handle
output

rcutoff
return

TRUE:success

FALSE:failure

eslc_hint_score_set_vdw_limit

form

int eslc_hint_score_set_vdw_limit ( ehandle hint_score_handle, float vdw_limit )
input

hint_score_handle

vdw_limit
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_vdw_limit

Get the value of the van der Waals scaler limit.

form

int eslc_hint_score_get_vdw_limit ( ehandle hint_score_handle, float *vdw_limit )
input

hint_score_handle
output

vdw_limit
return

TRUE:success

FALSE:failure

eslc_hint_score_set_HBond_distXY

Set the value of distXY. If protonsuppress is TRUE, an acid-base interaction involving a hydrogen will be classified as a hydrogen bond if the heavy atom-heavy atom distance is less than this value.

form

int eslc_hint_score_set_HBond_distXY ( ehandle hint_score_handle, float distXY )
input

hint_score_handle

distXY
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_HBond_distXY

Get the value of distXY.

form

int eslc_hint_score_get_HBond_distXY ( ehandle hint_score_handle, float *distXY )
input

hint_score_handle
output

distXY
return

TRUE:success

FALSE:failure

eslc_hint_score_set_HBond_distXH

Set the value of distXH. If protonsuppress is FALSE, an acid-base interaction involving a hydrogen will be classified as a hydrogen bond if the heavy atom-hydrogen distance is less than this value.

form

int eslc_hint_score_set_HBond_distXH ( ehandle hint_score_handle, float distXH )
input

hint_score_handle

distXH
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_HBond_distXH

Get the value of distXH.

form

int eslc_hint_score_get_HBond_distXH ( ehandle hint_score_handle, float *distXH )
input

hint_score_handle
output

distXH
return

TRUE:success

FALSE:failure

eslc_hint_score_set_protonsuppress_on

Set the value of protonsuppress TRUE. This flag denotes whether hydrogens should be explicitly listed in hint score tables (protonsuppress FALSE) or included implicitly with their parent atoms (protonsuppress TRUE).

form

int eslc_hint_score_set_protonsuppress_on ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_set_protonsuppress_off

Set the value of protonsuppress FALSE. This flag denotes whether hydrogens should be explicitly listed in hint score tables (protonsuppress FALSE) or included implicitly with their parent atoms (protonsuppress TRUE).

form

int eslc_hint_score_set_protonsuppress_off ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_protonsuppress

Get the value (TRUE, FALSE) of protonsuppress.

form

int eslc_hint_score_get_protonsuppress ( ehandle hint_score_handle, int *protonsuppress )
input

hint_score_handle
output

protonsuppress
return

TRUE:success

FALSE:failure

eslc_hint_score_set_table_radius

Set the value of table radius, a parameter that filters the atom-atom interaction records to appear in a hint score table. Interactions between atoms that are more distant than this value are not printed in the score table file, but are calculated for the purpose of, and included in, total score metrics.

form

int eslc_hint_score_set_table_radius ( ehandle hint_score_handle, float table_radius )
input

hint_score_handle

table_radius
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_table_radius

Get the value of table radius.

form

int eslc_hint_score_get_table_radius ( ehandle hint_score_handle, float *table_radius )
input

hint_score_handle
output

table_radius
return

TRUE:success

FALSE:failure

eslc_hint_score_set_table_value

Set the value of table value, a parameter that filters the atom-atom interaction records to appear in a hint score table. Interactions between atoms that have scores with absolute value less than this parameterare not printed in the score table file, but are calculated for the purpose of, and included in, total score metrics.

form

int eslc_hint_score_set_table_value ( ehandle hint_score_handle, float table_value )
input

hint_score_handle

table_value
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_table_value

Get the value of table value

form

int eslc_hint_score_get_table_value ( ehandle hint_score_handle, float *table_value )
input

hint_score_handle
output

table_value
return

TRUE:success

FALSE:failure

eslc_hint_score_set_table_resolution_low

Set the table resolution parameter to the "low" value, i.e., zero places after the decimal point for atom-atom interaction scores. See tableparms.html or hint.h for a further description of the options.

form

int eslc_hint_score_set_table_resolution_low ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_set_table_resolution_high

Set the table resolution parameter to the "high" value, i.e., five places after the decimal point for atom-atom interaction scores. See tableparms.html or hint.h for a further description of the options.

form

int eslc_hint_score_set_table_resolution_high ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_table_resolution

Get the value of the table resolution parameter. See tableparms.html or hint.h for a further description of the options.

form

int eslc_hint_score_get_table_resolution ( ehandle hint_score_handle, int *table_resolution )
input

hint_score_handle
output

table_resolution
return

TRUE:success

FALSE:failure

eslc_hint_score_set_table_dataselect

Set the value of dataselect, a flag describing details of the hint interaction score calculation. See hintselect.html or hint.h for a description of the selection options.

form

int eslc_hint_score_set_table_dataselect ( ehandle hint_score_handle, int dataselect )
input

hint_score_handle

dataselect
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_get_table_dataselect

Get the value of dataselect, a flag describing details of the hint interaction score calculation. See hintselect.html or hint.h for a description of the selection options.

form

int eslc_hint_score_get_table_dataselect ( ehandle hint_score_handle, int *dataselect )
input

hint_score_handle
output

dataselect
return

TRUE:success

FALSE:failure

eslc_hint_score_get_molecule

Get the handle of the (first) molecule object associated with the hint score object.

form

int eslc_hint_score_get_molecule ( ehandle hint_score_handle, ehandle *molecule_handle )
input

hint_score_handle
output

molecule_handle
return

TRUE:success

FALSE:failure

eslc_hint_score_get_molecule2

If the hint score object is bimolecular, get handle of the second molecule object associated with the hint score object.

(If the hint score object is unimolecular, NULL will be returned.) form

int eslc_hint_score_get_molecule2 ( ehandle hint_score_handle, ehandle *molecule2_handle )
input

hint_score_handle
output

molecule2_handle
return

TRUE:success

FALSE:failure

eslc_hint_score_get_hint

Get the handle of the (first) hint object associated with the hint score object.

form

int eslc_hint_score_get_hint ( ehandle hint_score_handle, ehandle *hint_handle )
input

hint_score_handle
output

hint_handle
return

TRUE:success

FALSE:failure

eslc_hint_score_get_hint2

If the hint score object is bimolecular, get handle of the second hint object associated with the hint score object. (If the hint score object is unimolecular, NULL will be returned.)

form

int eslc_hint_score_get_hint2 ( ehandle hint_score_handle, ehandle *hint2_handle )
input

hint_score_handle
output

hint2_handle
return

TRUE:success

FALSE:failure

HINT Score Methods

eslc_hint_score_find_atom_atom_interactionscore

Calculate an atom-atom interaction score using the currently defined calculation parameters. If the table is of the intramolecular type, both atoms are in the same molecule object; if the table is of the intermolecular type the first atom is from the molecule object and the second atom is from the molecule2 object. Also determined is the interaction type as defined in interactions.html and hint.h.

form

float eslc_hint_score_find_atom_atom_interactionscore ( ehandle hint_score_handle, int atomnumber1, int atomnumber2, int *interactiontype )
input

hint_score_handle

atomnumber1

atomnumber2
output

interactiontype
return

interaction score

eslc_hint_score_write_intramolecular_interactiontable

Calculate and write to a file an interaction table describing the intramolecular interactions of the hint score object. The currently defined calculation parameters, in particular the filter functions, will control the extents of records in the table file. The elements of the tablerow format and the items specified by the tableheader (see below) will be processed as the table is written to file.

form

int eslc_hint_score_write_intramolecular_interactiontable ( ehandle hint_score_handle, FILE *tablefile )
input

hint_score_handle

tablefile
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_write_monomer_monomer_interactiontable

Calculate and write to a file an interaction table describing the inter- or intramolecular interactions between two monomers in the hint score object. The currently defined calculation parameters, in particular the filter functions, will control the extents of records in the table file. The elements of the tablerow format and the items specified by the tableheader (see below) will be processed as the table is written to file.

form

int eslc_hint_score_write_monomer_monomer_interactiontable ( ehandle hint_score_handle, int monomernumber1, int monomernumber2, FILE *tablefile )
input

hint_score_handle

monomernumber1

monomernumber2

tablefile
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_write_monomer_molecule_interactiontable

Calculate and write to a file an interaction table describing the intermolecular interactions between a monomer (in the first molecule object) and the second molecule of the hint score object. The currently defined calculation parameters, in particular the filter functions, will control the extents of records in the table file. The elements of the tablerow format and the items specified by the tableheader (see below) will be processed as the table is written to file.

form

int eslc_hint_score_write_monomer_molecule_interactiontable ( ehandle hint_score_handle, int monomernumber, FILE *tablefile )
input

hint_score_handle

monomernumber

tablefile
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_write_molecule_molecule_interactiontable

Calculate and write to a file an interaction table describing the intermolecular interactions between the two molecules of the hint score object. The currently defined calculation parameters, in particular the filter functions, will control the extents of records in the table file. The elements of the tablerow format and the items specified by the tableheader (see below) will be processed as the table is written to file.

form

int eslc_hint_score_write_molecule_molecule_interactiontable ( ehandle hint_score_handle, FILE *tablefile )
input

hint_score_handle

tablefile
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_exchange_objects

For bimolecular (intermolecular) hint score objects, exchange hint for hint2 objects and molecule for molecule2 objects. This would be potentially useful if a) a monomer-molecule hint score calculation cannot proceed because the monomer is associated with molecule2 and the functions eslc_hint_score_write_monomer_molecule_interactiontable and eslc_hint_score_calculate_monomer_molecule_interaction require the monomer to be part of the molecule object, or b) a more convenient or readable hint interaction table would be obtained if the molecule and molecule2 objects were reversed. (hint interaction tables are indexed by atoms in the (first) molecule object.)

form

int eslc_hint_score_exchange_objects ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tablerowformat_set_all_elements

Set all the elements of the table row format to TRUE. These elements define which data are written for each row in a hint interaction score table. See hinttableformat.html or hint.h for a list of available elements.

form

int eslc_hint_score_tablerowformat_set_all_elements ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tablerowformat_unset_all_elements

Set all the elements of the table row format to FALSE. These elements define which data are written for each row in a hint interaction score table. See hinttableformat.html or hint.h for a list of available elements.

form

int eslc_hint_score_tablerowformat_unset_all_elements ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tablerowformat_set_element

Set the named element of the table row format to TRUE. These elements define which data are written for each row in a hint interaction score table. See hinttableformat.html or hint.h for a list of available elements.

form

int eslc_hint_score_tablerowformat_set_element ( ehandle hint_score_handle, int format_element )
input

hint_score_handle

format_element
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tablerowformat_unset_element

Set the named element of the table row format to FALSE. These elements define which data are written for each row in a hint interaction score table. See hinttableformat.html or hint.h for a list of available elements.

form

int eslc_hint_score_tablerowformat_unset_element ( ehandle hint_score_handle, int format_element )
input

hint_score_handle

format_element
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tableheaders_set_all_items

Set all the items of the table header to TRUE. These items define what data is presented at the top of the hint interaction score table. See hinttableformat.html or hint.h for a list of available items.

form

int eslc_hint_score_tableheaders_set_all_items ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tableheaders_unset_all_items

Set all the items of the table header to FALSE. These items define what data is presented at the top of the hint interaction score table. See hinttableformat.html or hint.h for a list of available items.

form

int eslc_hint_score_tableheaders_unset_all_items ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tableheaders_set_item

Set all the named item of the table header to TRUE. These items define what data is presented at the top of the hint interaction score table. See hinttableformat.html or hint.h for a list of available items.

form

int eslc_hint_score_tableheaders_set_item ( ehandle hint_score_handle, int format_item )
input

hint_score_handle

format_item
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_tableheaders_unset_item

Set all the named item of the table header to FALSE. These items define what data is presented at the top of the hint interaction score table. See hinttableformat.html or hint.h for a list of available items.

form

int eslc_hint_score_tableheaders_unset_item ( ehandle hint_score_handle, int format_item )
input

hint_score_handle

format_item
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_find_tablerow_legendstring

Return as a formatted string a legend corresponding to the active elements of the table row format. This can be used to create custom reports when used in combination with eslc_hint_score_find_atom_atom_interactiondetails_string. The elements of the table row format are controlled with eslc_hint_score_tablerowformat_set_all_elements, eslc_hint_score_tablerowformat_unset_all_elements, eslc_hint_score_tablerowformat_set_element and eslc_hint_score_tablerowformat_unset_element.

form

char *eslc_hint_score_find_tablerow_legendstring ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

legend string

eslc_hint_score_find_atom_atom_interactiondetails_string

Return as a formatted string the detailed information about an atom-atom interactions, using the active elements of the table row format. The elements of the table row format are controlled with eslc_hint_score_tablerowformat_set_all_elements, eslc_hint_score_tablerowformat_unset_all_elements, eslc_hint_score_tablerowformat_set_element and eslc_hint_score_tablerowformat_unset_element.

form

char *eslc_hint_score_find_atom_atom_interactiondetails_string ( ehandle hint_score_handle, int atomnumber1, int atomnumber2 )
input

hint_score_handle

atomnumber1

atomnumber2
output

none
return

interactiondetails_string

eslc_hint_score_find_interactionsummary_string

Return as a formatted string a summary of a hint score interaction. This includes categorized (by interaction type) scores for the interaction and a total interaction score.

form

char *eslc_hint_score_find_interactionsummary_string ( ehandle hint_score_handle )
input

hint_score_handle
output

none
return

interactionsummary_string

HINT Score Rigid Optimize Creation

eslc_hint_score_create_rigidoptimize

Create a rigidoptimize score object from a hint score object. The first molecule and hint objects (i.e., molecule and hint) are presumed to be the "site" and the second molecule and hint objects (i.e., molecule2 and hint2) are presumed to be the (rigid) ligand whose postition and orientation are to be optimized.

form

int eslc_hint_score_create_rigidoptimize ( ehandle hint_score_handle, ehandle *hint_score_rigidoptimize_handle )
input

hint_score_handle
output

hint_score_rigidoptimize_handle
return

TRUE:success

FALSE:failure

eslc_hint_score_delete_rigidoptimize

Delete the rigidoptimize score object and release its reserved memory.

form

int eslc_hint_score_delete_rigidoptimize ( ehandle hint_score_rigidoptimize_handle )
input

hint_score_handle
output

none
return

TRUE:success

FALSE:failure

HINT Score Rigid Optimize Properties

eslc_hint_score_rigidoptimize_set_speed

Set the speed parameter for the optimization protocol. The speed is an integer ranging between 1 and 6, where 1 uses the slowest and most accurate minimization parameters and 6 uses the fastest and least accurate minimization parameters.

form

int eslc_hint_score_rigidoptimize_set_speed ( ehandle hint_score_rigidoptimize_handle, int speed )
input

hint_score_rigidoptimize_handle

speed
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_speed

Get the speed parameter for the optimization protocol. The speed is an integer ranging between 1 and 6.

form

int eslc_hint_score_rigidoptimize_get_speed ( ehandle hint_score_rigidoptimize_handle, int *speed )
input

hint_score_rigidoptimize_handle
output

speed
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_set_convergence

Set the convergence parameter for the optimization protocol. The convergence is the cutoff in hint score difference between successive rounds of the minimization.

form

int eslc_hint_score_rigidoptimize_set_convergence ( ehandle hint_score_rigidoptimize_handle, float converge )
input

hint_score_rigidoptimize_handle

converge
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_convergence

Get the convergence parameter for the optimization protocol. The convergence is the cutoff in hint score difference between successive rounds of the minimization.

form

int eslc_hint_score_rigidoptimize_get_convergence ( ehandle hint_score_rigidoptimize_handle, float *converge )
input

hint_score_rigidoptimize_handle
output

converge
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_set_translatelimit

Set the translation limit parameter for the optimization protocol. The translation limit is the distance from its original position the rigid molecule "centroid" is permitted to move. In effect the optimization is constrained to be within a sphere of this radius.

form

int eslc_hint_score_rigidoptimize_set_translatelimit ( ehandle hint_score_rigidoptimize_handle, float translatelimit )
input

hint_score_rigidoptimize_handle

translatelimit
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_translatelimit

Get the translation limit parameter for the optimization protocol. The translation limit is the distance from its original position the rigid molecule "centroid" is permitted to move.

form

int eslc_hint_score_rigidoptimize_get_translatelimit ( ehandle hint_score_rigidoptimize_handle, float *translatelimit )
input

hint_score_rigidoptimize_handle
output

translatelimit
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_initialscore

Get the initial (before optimization) score for the ligand-site interaction.

form

int eslc_hint_score_rigidoptimize_get_initialscore ( ehandle hint_score_rigidoptimize_handle, float *initialscore )
input

hint_score_rigidoptimize_handle
output

initialscore
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_finalscore

Get the final (after optimization) score for the ligand-site interaction.

form

int eslc_hint_score_rigidoptimize_get_finalscore ( ehandle hint_score_rigidoptimize_handle, float *finalscore )
input

hint_score_rigidoptimize_handle
output

finalscore
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_set_verboseprogress_on

If verboseprogress is set TRUE, then iteration-by-iteration results will be printed to the console screen during the optimization procedure.

form

int eslc_hint_score_rigidoptimize_set_verboseprogress_on ( ehandle hint_score_rigidoptimize_handle )
input

hint_score_rigidoptimize_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_set_verboseprogress_off

If verboseprogress is set FALSE, then no intermediate results will be displayed during the optimization procedure.

form

int eslc_hint_score_rigidoptimize_set_verboseprogress_off ( ehandle hint_score_rigidoptimize_handle )
input

hint_score_rigidoptimize_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_verboseprogress

Get the value of the verboseprogress parameter that controls the display of iteration-by-iteration results during the optimization procedure.

form

int eslc_hint_score_rigidoptimize_get_verboseprogress ( ehandle hint_score_rigidoptimize_handle, int *verboseprogress )
input

hint_score_rigidoptimize_handle
output

verboseprogress
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_set_initialorigin

Set the initial x, y and z coordinates (origin) of the ligand to be optimized by the procedure. This can be one of the ligand atoms, the center of gravity of the ligand, or an arbitrary point in space.

form

int eslc_hint_score_rigidoptimize_set_initialorigin ( ehandle hint_score_rigidoptimize_handle, float x, float y, float z )
input

hint_score_rigidoptimize_handle

x, y and z
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_initialorigin

Get the initial x, y and z coordinates (origin) of the ligand.

form

int eslc_hint_score_rigidoptimize_get_initialorigin ( ehandle hint_score_rigidoptimize_handle, float *x, float *y, float *z )
input

hint_score_rigidoptimize_handle
output

x, y and z
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_finalorigin

Get the final x, y and z coordinates (origin) of the ligand as optimized by the procedure.

form

int eslc_hint_score_rigidoptimize_get_finalorigin ( ehandle hint_score_rigidoptimize_handle, float *x, float *y, float *z )
input

hint_score_rigidoptimize_handle
output

x, y and z
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_finalangles

Get the final alpha, beta and gamma angles (rotation) of the ligand as optimized by the procedure.

form

int eslc_hint_score_rigidoptimize_get_finalangles ( ehandle hint_score_rigidoptimize_handle, float *alpha, float *beta, float *gamma )
input

hint_score_rigidoptimize_handle
output

alpha, beta and gamma
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_get_score

Get the associated score object for the rigidoptimize object.

form

int eslc_hint_score_rigidoptimize_get_score ( ehandle hint_score_rigidoptimize_handle, ehandle *hint_score_handle )
input

hint_score_rigidoptimize_handle
output

hint_score_handle
return

TRUE:success

FALSE:failure

HINT Score Rigid Optimize Methods

eslc_hint_score_run_rigidoptimize

Run the rigidoptimize protocol on the site/ligand pair defined by the rigidoptimize object using the pre-set parameter choices.

form

int eslc_hint_score_run_rigidoptimize ( ehandle hint_score_rigidoptimize_handle )
input

hint_score_rigidoptimize_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rigidoptimize_reset_ligand

Reset the ligand coordinates to their original (pre-optimization) values.

form

int eslc_hint_score_rigidoptimize_reset_ligand ( ehandle hint_score_rigidoptimize_handle )
input

hint_score_rigidoptimize_handle
output

none
return

TRUE:success

FALSE:failure

HINT Score Rotate Optimize Creation

eslc_hint_score_create_rotateoptimize

Create a rotateoptimize score object. A rotateoptimize function rotates a group of atoms about a single torsion to dtermine the optimum rotation angle, as monitored by the hint score of the rotating atoms in the field of their environment. A torsion is defined by two atoms termed the anchor (non-rotating end) and swing (rotating end)..

form

int eslc_hint_score_create_rotateoptimize ( ehandle hint_score_handle, int anchoratom, int swingatom, ehandle *hint_score_rotateoptimize_handle )
input

hint_score_handle

anchoratom

swingatom
output

hint_score_rotateoptimize_handle
return

TRUE:success

FALSE:failure

eslc_hint_score_delete_rotateoptimize

Delete the specified rotateoptimize score object.

form

int eslc_hint_score_delete_rotateoptimize ( ehandle hint_score_rotateoptimize_handle )
input

hint_score_rotateoptimize_handle
output

none
return

TRUE:success

HINT Score Rotate Optimize Properties

eslc_hint_score_rotateoptimize_get_score

Get the hint score object associated with the rotateoptimize score object.

form

int eslc_hint_score_rotateoptimize_get_score ( ehandle hint_score_rotateoptimize_handle, ehandle *hint_score_handle )
input

hint_score_rotateoptimize_handle
output

hint_score_handle
return

TRUE:success

eslc_hint_score_rotateoptimize_set_verboseprogress_on

Set verboseprogress on. When verboseprogress is TRUE a higher level of detail is reported during the rotation/optimization process.

form

int eslc_hint_score_rotateoptimize_set_verboseprogress_on ( ehandle hint_score_rotateoptimize_handle )
input

hint_score_rotateoptimize_handle
output

none
return

TRUE:success

eslc_hint_score_rotateoptimize_set_verboseprogress_off

Set verboseprogress off. When verboseprogress is FALSE a lower level of detail is reported during the rotation/optimization process.

form

int eslc_hint_score_rotateoptimize_set_verboseprogress_off ( ehandle hint_score_rotateoptimize_handle )
input

hint_score_rotateoptimize_handle
output

none
return

TRUE:success

eslc_hint_score_rotateoptimize_get_verboseprogress

Get the value of verboseprogress.

form

int eslc_hint_score_rotateoptimize_get_verboseprogress ( ehandle hint_score_rotateoptimize_handle, int *verboseprogress )
input

hint_score_rotateoptimize_handle
output

verboseprogress
return

TRUE:success

eslc_hint_score_rotateoptimize_get_initialscore

Get the initial (pre-optimization) score for the rotateoptimize score object.

form

int eslc_hint_score_rotateoptimize_get_initialscore ( ehandle hint_score_rotateoptimize_handle, float *initialscore )
input

hint_score_rotateoptimize_handle
output

initialscore
return

TRUE:success

eslc_hint_score_rotateoptimize_get_finalscore

Get the final (post-optimization) score for the rotateoptimize score object.

form

int eslc_hint_score_rotateoptimize_get_finalscore ( ehandle hint_score_rotateoptimize_handle, float *finalscore )
input

hint_score_rotateoptimize_handle
output

finalscore
return

TRUE:success

eslc_hint_score_rotateoptimize_get_initialphi

Phi is the angle about the torsion. Get the initial (pre-optimization) value for phi.

form

int eslc_hint_score_rotateoptimize_get_initialphi ( ehandle hint_score_rotateoptimize_handle, float *initialphi )
input

hint_score_rotateoptimize_handle
output

initialphi
return

TRUE:success

eslc_hint_score_rotateoptimize_get_finalphi

Phi is the angle about the torsion. Get the final (post-optimization) value for phi.

form

int eslc_hint_score_rotateoptimize_get_finalphi ( ehandle hint_score_rotateoptimize_handle, float *finalphi )
input

hint_score_rotateoptimize_handle
output

finalphi
return

TRUE:success

eslc_hint_score_rotateoptimize_set_deltaphi

Set the value of deltaphi. Deltaphi is the convergence mimimum for the angle of rotation to stop the optimization.

form

int eslc_hint_score_rotateoptimize_set_deltaphi ( ehandle hint_score_rotateoptimize_handle, float deltaphi )
input

hint_score_rotateoptimize_handle

deltaphi
output

none
return

TRUE:success

eslc_hint_score_rotateoptimize_get_deltaphi

Get the value of deltaphi. Deltaphi is the convergence mimimum for the angle of rotation to stop the optimization.

form

int eslc_hint_score_rotateoptimize_get_deltaphi ( ehandle hint_score_rotateoptimize_handle, float *deltaphi ) input

hint_score_rotateoptimize_handle
output

deltaphi
return

TRUE:success

eslc_hint_score_rotateoptimize_get_molfragment

Get the molecule handle for the rotating fragment in the rotateoptimize score object.

form

int eslc_hint_score_rotateoptimize_get_molfragment ( ehandle hint_score_rotateoptimize_handle, ehandle *molfragment )
input

hint_score_rotateoptimize_handle
output

molfragment
return

TRUE:success

eslc_hint_score_rotateoptimize_get_anchoratom

Get the anchor atom (number) in the rotateoptimize score object.

form

int eslc_hint_score_rotateoptimize_get_anchoratom ( ehandle hint_score_rotateoptimize_handle, int *anchoratom )
input

hint_score_rotateoptimize_handle
output

anchoratom
return

TRUE:success

eslc_hint_score_rotateoptimize_get_swingatom

Get the swing atom (number) in the rotateoptimize score object.

form

int eslc_hint_score_rotateoptimize_get_swingatom ( ehandle hint_score_rotateoptimize_handle, int *swingatom )
input

hint_score_rotateoptimize_handle
output

swingatom
return

TRUE:success

HINT Score Rotate Optimize Methods

eslc_hint_score_run_rotateoptimize

Run the rotation optimization using the currently defined molecules, torsion and parameters.

form

int eslc_hint_score_run_rotateoptimize ( ehandle hint_score_rotateoptimize_handle, float threshold )
input

hint_score_rotateoptimize_handle

threshold
output

none
return

TRUE:success

FALSE:failure

eslc_hint_score_rotateoptimize_reset_torsion

Reset (to the original phi value) the molecule rotation, i.e., undo the optimization.

form

int eslc_hint_score_rotateoptimize_reset_torsion ( ehandle hint_score_rotateoptimize_handle )
input

hint_score_rotateoptimize_handle
output

none
return

TRUE:success

eslc_hint_score_rotateoptimize_checkangle

Rotate the torsion by rotationangle; if the score improves by threshold or greater, retain this rotation and return TRUE; if the score is not improved by greater than threshold, undo the titration and return FALSE.

form

int eslc_hint_score_rotateoptimize_checkangle ( ehandle hint_score_rotateoptimize_handle, float rotationangle, float threshold )
input

hint_score_rotateoptimize_handle

rotationangle

threshold
output

none
return

TRUE:success

FALSE:failure

HINT Hydropoles

eslc_hint_init_hydropoles

Create and initialize the hint hydropathic multipoles structure. The Hydropole set includes a monpole, dipole and quarupole.

form

int eslc_hint_init_hydropoles ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_calculate_hydropoles

Calculate hydropoles for the specified hint object. Hydropoles can only be calculated for hint molecules that have been partitioned.

form

int eslc_hint_calculate_hydropoles ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_delete_hydropoles

Delete the hydropole data structure.

form

int eslc_hint_delete_hydropoles ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_hydropoles_get_monopole

Get the value of the hydropathic monopole.

form

int eslc_hint_hydropoles_get_monopole ( ehandle hint_handle, float *monopole )
input

hint_handle
output

monopole
return

TRUE:success

FALSE:failure

eslc_hint_hydropoles_get_dipole

Get the value of the hydropathic dipole (D.x, D.y, D.z).

form

int eslc_hint_hydropoles_get_dipole ( ehandle hint_handle, eVector *dipole )
input

hint_handle
output

dipole
return

TRUE:success

FALSE:failure

eslc_hint_hydropoles_get_quadrupole

Get the value of the hydropathic quadrupole (Q.xx, Q.xy, Q.xz, Q.yx, Q.yy, Q.yz, Q.zx, Q.zy, Q.zz).

form

int eslc_hint_hydropoles_get_quadrupole ( ehandle hint_handle, eTensor *quadrupole )
input

hint_handle
output

quadrupole
return

TRUE:success

FALSE:failure

eslc_hint_hydropoles_set_includeSASA_on

Set the value of includeSASA on. When includeSASA is TRUE the solvent accessible surface area is included in the hydropoles calculation.

form

int eslc_hint_hydropoles_set_includeSASA_on ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_hydropoles_set_includeSASA_off

Set the value of includeSASA off. When includeSASA is FALSE the solvent accessible surface area is not included in the hydropoles calculation.

form

int eslc_hint_hydropoles_set_includeSASA_off ( ehandle hint_handle )
input

hint_handle
output

none
return

TRUE:success

FALSE:failure

eslc_hint_hydropoles_get_includeSASA

Get the value of includeSASA.

form

int eslc_hint_hydropoles_get_includeSASA ( ehandle hint_handle, int *includeSASA )
input

hint_handle
output

includeSASA
return

TRUE:success

FALSE:failure

HINT Toolkit Programmers Guide

HINT Objects

Header File

HINT Creation

HINT Attributes

HINT Methods

HINT Partition Properties

HINT Partition Methods

HINT Partition Atom Data Properties

HINT Direction Vectors Creation

HINT Direction Vectors Properties

HINT Grid Objects

HINT Grid Creation

HINT Grid Properties

HINT Score Objects

HINT Score Creation

HINT Score Properties

HINT Score Methods

HINT Score Rigid Optimize Creation

HINT Score Rigid Optimize Properties

HINT Score Rigid Optimize Methods

HINT Score Rotate Optimize Creation

HINT Score Rotate Optimize Properties

HINT Score Rotate Optimize Methods

HINT Hydropoles