Molconn-Z 4.00 Manual: Toolkit Programmers Guide

eduSoft LC Toolkit Programmers' Guide

Grid Box Objects

Grid Box Creation

eslc_grid_create_box

Create a new grid box object and add it to the registered objects list. A grid box describes the coordinate system, extents, etc. for a grid map, but does not contain map data.

form

int eslc_grid_create_box ( ehandle *grid_box_handle )
input

none
output

grid_box_handle
return

TRUE:success

FALSE:failure

eslc_grid_calculate_box

From an appropriate set of parameters, set with the attribute functions, calculate the dimensions and grid point matrix for a grid box. The grid_box_method defines the input data set to be used to calculate the box. See gboxparms.html or gridm.h for a description of the available methods.

form

int eslc_grid_calculate_box ( ehandle grid_box_handle, int grid_box_method )
input

grid_box_handle

grid_box_method
output

none
return

TRUE:success

FALSE:failure

eslc_grid_delete_box

Delete a grid box object and remove it from the the registered objects list.

form

int eslc_grid_delete_box ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:success

FALSE:failure

eslc_bit_grid_box_calculated

Verify that the grid box has been calculated for the grid box object.

form

int eslc_bit_grid_box_calculated ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:grid box has been calculated

FALSE:grid box has not been calculated

Grid Box Attributes

eslc_grid_set_center

Set the coordinates: x, y, and z, of the center of the grid box.

form

int eslc_grid_set_center ( ehandle grid_box_handle, float xcenter, float ycenter, float zcenter )
input

grid_box_handle

z
output

none
return

TRUE:success

FALSE:failure

eslc_atom_set_grid_center

Set the coordinates of the center of the grid box as the coordinates of an atom identified by an atom number.

form

int eslc_atom_set_grid_center ( ehandle molecule_handle, int atom_number, ehandle grid_box_handle )
input

molecule_handle

atomnumber

grid_box_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_center

Get the coordinates: x, y, and z, of the center of the grid box.

form

int eslc_grid_get_center ( ehandle grid_box_handle, float *xcenter, float *ycenter, float *zcenter )
input

grid_box_handle
output

z
return

TRUE:success

FALSE:failure

eslc_bit_grid_box_center

Verify that the center of the grid box has been set.

form

int eslc_bit_grid_box_center ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:grid box center has been set

FALSE:grid box center has not been set

eslc_grid_set_x_extents

Set the extents, i.e., minimum and maximum values, for the x axis of the grid box.

form

int eslc_grid_set_x_extents ( ehandle grid_box_handle, float xmin, float xmax )
input

grid_box_handle

xmin

xmax
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_y_extents

Set the extents, i.e., minimum and maximum values, for the y axis of the grid box.

form

int eslc_grid_set_y_extents ( ehandle grid_box_handle, float ymin, float ymax )
input

grid_box_handle

ymin

ymax
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_z_extents

Set the extents, i.e., minimum and maximum values, for the z axis of the grid box.

form

int eslc_grid_set_z_extents ( ehandle grid_box_handle, float zmin, float zmax )
input

grid_box_handle

zmin

zmax
output

none
return

TRUE:success

FALSE:failure

eslc_molecule_set_grid_extents

Set the extents, i.e., minimum and maximum values, for the x, y and z axes of the grid box to be the extents of a molecule.

form

int eslc_molecule_set_grid_extents ( ehandle molecule_handle, ehandle grid_box_handle )
input

molecule_handle

grid_box_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_x_extents

Get the extents, i.e., minimum and maximum values, for the x axis of the grid box.

form

int eslc_grid_get_x_extents ( ehandle grid_box_handle, float *xmin, float *xmax )
input

grid_box_handle
output

xmin

xmax
return

TRUE:success

FALSE:failure

eslc_grid_get_y_extents

Get the extents, i.e., minimum and maximum values, for the y axis of the grid box.

form

int eslc_grid_get_y_extents ( ehandle grid_box_handle, float *ymin, float *ymax )
input

grid_box_handle
output

ymin

ymax
return

TRUE:success

FALSE:failure

eslc_grid_get_z_extents

Get the extents, i.e., minimum and maximum values, for the z axis of the grid box.

form

int eslc_grid_get_z_extents ( ehandle grid_box_handle, float *zmin, float *zmax )
input

grid_box_handle
output

zmin

zmax
return

TRUE:success

FALSE:failure

eslc_bit_grid_box_extents

Verify that the extents for the x, y and z axes of the grid box has been set.

form

int eslc_bit_grid_box_extents ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:grid box extents have been set

FALSE:grid box extents have not been set

eslc_grid_set_all_gridspacings

Set the gridspacings, i.e., the distance in Angstroms between grid points, for the x, y and z axes of the grid box.

form

int eslc_grid_set_all_gridspacings ( ehandle grid_box_handle, float gridspacings )
input

grid_box_handle

gridspacings
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_x_gridspacing

Set the gridspacing, i.e., the distance in Angstroms between grid points, for the x axis of the grid box.

form

int eslc_grid_set_x_gridspacing ( ehandle grid_box_handle, float x_gridspacing )
input

grid_box_handle

x_gridspacing
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_y_gridspacing

Set the gridspacing, i.e., the distance in Angstroms between grid points, for the y axis of the grid box.

form

int eslc_grid_set_y_gridspacing ( ehandle grid_box_handle, float y_gridspacing )
input

grid_box_handle

y_gridspacing
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_z_gridspacing

Set the gridspacing, i.e., the distance in Angstroms between grid points, for the z axis of the grid box.

form

int eslc_grid_set_z_gridspacing ( ehandle grid_box_handle, float z_gridspacing )
input

grid_box_handle

z_gridspacing
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_all_gridspacings

Get the gridspacings, i.e., the distance in Angstroms between grid points, for the x, y and z axes of the grid box.

form

int eslc_grid_get_all_gridspacings ( ehandle grid_box_handle, float *gridspacings )
input

grid_box_handle
output

gridspacings
return

TRUE:success

FALSE:failure

eslc_grid_get_x_gridspacing

Get the gridspacing, i.e., the distance in Angstroms between grid points, for the x axis of the grid box.

form

int eslc_grid_get_x_gridspacing ( ehandle grid_box_handle, float *x_gridspacing )
input

grid_box_handle
output

x_gridspacing
return

TRUE:success

FALSE:failure

eslc_grid_get_y_gridspacing

Get the gridspacing, i.e., the distance in Angstroms between grid points, for the y axis of the grid box.

form

int eslc_grid_get_y_gridspacing ( ehandle grid_box_handle, float *y_gridspacing )
input

grid_box_handle
output

y_gridspacing
return

TRUE:success

FALSE:failure

eslc_grid_get_z_gridspacing

Get the gridspacing, i.e., the distance in Angstroms between grid points, for the z axis of the grid box.

form

int eslc_grid_get_z_gridspacing ( ehandle grid_box_handle, float *z_gridspacing )
input

grid_box_handle
output

z_gridspacing
return

TRUE:success

FALSE:failure

eslc_bit_grid_box_gridspacings

Verify that the gridspacings for the x, y and z axes of the grid box has been set.

form

int eslc_bit_grid_box_gridspacings ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:grid box gridspacings have been set

FALSE:grid box gridspacings have not been set

eslc_grid_set_all_axispoints

Set the number of points on each axis (x, y and z) of the grid box.

form

int eslc_grid_set_all_axispoints ( ehandle grid_box_handle, int num )
input

grid_box_handle

num
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_x_axispoints

Set the number of points on the x axis of the grid box.

form

int eslc_grid_set_x_axispoints ( ehandle grid_box_handle, int numx )
input

grid_box_handle

num_x
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_y_axispoints

Set the number of points on the x axis of the grid box.

form

int eslc_grid_set_y_axispoints ( ehandle grid_box_handle, int numy )
input

grid_box_handle

num_y
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_z_axispoints

Set the number of points on the x axis of the grid box.

form

int eslc_grid_set_z_axispoints ( ehandle grid_box_handle, int numz )
input

grid_box_handle

num_z
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_all_axispoints

Get the number of points on each axis (x, y and z) of the grid box.

form

int eslc_grid_get_all_axispoints ( ehandle grid_box_handle, int *num )
input

grid_box_handle
output

num
return

TRUE:success

FALSE:failure

eslc_grid_get_x_axispoints

Get the number of points on the x axis of the grid box.

form

int eslc_grid_get_x_axispoints ( ehandle grid_box_handle, int *numx )
input

grid_box_handle
output

num_x
return

TRUE:success

FALSE:failure

eslc_grid_get_y_axispoints

Get the number of points on the x axis of the grid box.

form

int eslc_grid_get_y_axispoints ( ehandle grid_box_handle, int *numy )
input

grid_box_handle
output

num_y
return

TRUE:success

FALSE:failure

eslc_grid_get_z_axispoints

Get the number of points on the x axis of the grid box.

form

int eslc_grid_get_z_axispoints ( ehandle grid_box_handle, int *numz )
input

grid_box_handle
output

num_z
return

TRUE:success

FALSE:failure

eslc_bit_grid_box_axispoints

Verify that the number of grid box axis points for all axes has been set.

form

int eslc_bit_grid_box_axispoints ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:number of grid box axispoints has been set

FALSE:number of grid box axispoints has not been set

eslc_grid_set_margin

Set the margin (in Angstroms) to extend beyond the grid box set points (i.e., extents or box center).

form

int eslc_grid_set_margin ( ehandle grid_box_handle, float margin )
input

grid_box_handle

margin
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_margin

Get the margin (in Angstroms) that extends beyond the grid box set points (i.e., extents or box center).

form

int eslc_grid_get_margin ( ehandle grid_box_handle, float *margin )
input

grid_box_handle
output

margin
return

TRUE:success

FALSE:failure

eslc_bit_grid_box_margin

Verify that the grid box margin has been set.

form

int eslc_bit_grid_box_margin ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:grid box margin has been set

FALSE:grid box margin has not been set

eslc_grid_set_widths

Set the total widths (in Angstroms) for the x, y and z dimensions of the grid box. Note that this will be unaffected by the margin, molecule extents, etc., i.e., the widths will be used as-is.

form

int eslc_grid_set_widths ( ehandle grid_box_handle, float xwidth, float ywidth, float zwidth )
input

grid_box_handle

xwidth, ywidth and zwidth
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_widths

Get the total widths (in Angstroms) for the x, y and z dimensions of the grid box.

form

int eslc_grid_get_widths ( ehandle grid_box_handle, float *xwidth, float *ywidth, float *zwidth )
input

grid_box_handle
output

xwidth, ywidth and zwidth
return

TRUE:success

FALSE:failure

eslc_grid_set_consistentspacing_on

When consistent spacing is on and a box calculation method invoking a set number of points is used, the resolution is automatically chosen based on the widths of the axes and the number of points allowed for that axis. The resolution on the axis with the lowest resolution is applied to the other axes.

form

int eslc_grid_set_consistentspacing_on ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_set_consistentspacing_off

When consistent spacing is off and a box calculation method invoking a set number of points is used, each axis is permitted to have a different resolution based on the widths of the axes and the number of points allowed for that axis.

form

int eslc_grid_set_consistentspacing_off ( ehandle grid_box_handle )
input

grid_box_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_consistentspacing

Determine the status of consistentspacing (TRUE or FALSE).

form

int eslc_grid_get_consistentspacing ( ehandle grid_box_handle, int *consistent )
input

grid_box_handle
output

consistent
return

TRUE:success

FALSE:failure

Grid Box Methods

eslc_grid_read_box

Read a structured, formatted ASCII file that defines a grid box region. A grid_box structure is created.

form

int eslc_grid_read_box ( ehandle *grid_box_handle, char *gridboxfilename )
input

gridboxfilename
output

grid_box_handle
return

TRUE:success

FALSE:failure

eslc_grid_write_box

Write a structured, formatted ASCII file that defines a grid box region.

form

int eslc_grid_write_box ( ehandle grid_box_handle, char *gridboxfilename )
input

grid_box_handle

gridboxfilename
output

none
return

TRUE:success

FALSE:failure

eslc_grid_extents_molecule_calculate_extents_union

Modify the grid box extents by calculating the union extents with a molecule coordinates extents.

form

int eslc_grid_extents_molecule_calculate_extents_union ( ehandle grid_box_handle, ehandle molecule_handle )
input

grid_box_handle

molecule_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_extents_molecule_calculate_extents_intersection

Modify the grid box extents by calculating the intersection extents with a molecule coordinates extents.

form

int eslc_grid_extents_molecule_calculate_extents_intersection ( ehandle grid_box_handle, ehandle molecule_handle )
input

grid_box_handle

molecule_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_indices_get_coordinates

Get the coordinates in cartesian space for the specificied grid indices ix, iy and iz.

form

int eslc_grid_indices_get_coordinates ( ehandle grid_map_handle, int ix, int iy, int iz, float *xg, float *yg, float *zg )
input

grid_map_handle

iz
output

zg
return

TRUE:success

FALSE:failure

Grid Map Objects

Grid Map Creation

eslc_grid_create_map

Create a grid map structure based on a grid box structure.

form

int eslc_grid_create_map ( ehandle grid_box_handle, ehandle *grid_map_handle )
input

grid_box_handle
output

grid_map_handle
return

TRUE:success

FALSE:failure

eslc_grid_delete_map

Delete the grid map structure.

form

int eslc_grid_delete_map ( ehandle grid_map_handle )
input

grid_map_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_copy_map

Copy the map data from one grid map structure (grid_map_handle_old) to another (grid_map_handle_new). Both map structures must be created outside (i.e., previously) of this function.

form

int eslc_grid_map_copy_map ( ehandle grid_map_handle_old, ehandle grid_map_handle_new )
input

grid_map_handle_old

grid_map_handle_new
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_copy_interpolatedmap

Copy the map data from one grid map structure (grid_map_handle_old) to another (grid_map_handle_new). Both map structures must be created outside (i.e., previously) of this function. Note that this function allows the two maps to be on different coordinate systems (i.e., different grid boxes), while the previous function requires the two maps to have identical coordinate systems.

form

int eslc_grid_map_copy_interpolatedmap ( ehandle grid_map_handle_old, ehandle grid_map_handle_new )
input

grid_map_handle_old

grid_map_handle_new
output

none
return

TRUE:success

FALSE:failure

Grid Map Attributes

eslc_grid_get_mapsource

Get the handle identifying the mapsource object associated with the grid map object. The mapsource defines the type of map and its underlying molecular and functional data, e.g., a HINT or a Molconn-Z object.

form

int eslc_grid_get_mapsource ( ehandle grid_map_handle, ehandle *mapsource_handle )
input

grid_map_handle
output

mapsource_handle
return

TRUE:success

FALSE:failure

eslc_grid_get_box

Get the handle identifying the grid box object associated with the grid map object.

form

int eslc_grid_get_box ( ehandle grid_map_handle, ehandle *grid_box_handle )
input

grid_map_handle
output

grid_box_handle
return

TRUE:success

FALSE:failure

eslc_grid_get_pointcount

Get the point count for the grid map object.

form

int eslc_grid_get_pointcount ( ehandle grid_map_handle, long int *pointcount )
input

grid_map_handle
output

pointcount
return

TRUE:success

FALSE:failure

eslc_grid_set_maptype

Set the maptype for the grid map object. The map type is a definition of the data the map portrays. See gmapparms.html or gridm.h for a description of the map types available.

form

int eslc_grid_set_maptype ( ehandle grid_map_handle, int maptype )
input

grid_map_handle

maptype
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_maptype

Get the map type for the grid map object. The map type is a definition of the data the map portrays. See gmapparms.html or gridm.h for a description of the map types available.

form

int eslc_grid_get_maptype ( ehandle grid_map_handle, int *maptype )
input

grid_map_handle
output

pointcount

maptype
return

TRUE:success

FALSE:failure

eslc_grid_set_description

Set a description (ESLC_MAXIMUM_STRING character maximum) for the grid map.

form

int eslc_grid_set_description ( ehandle grid_map_handle, char *description )
input

grid_map_handle

description
output

none
return

TRUE:success

FALSE:failure

eslc_grid_get_description

Get a string containing a description for the grid map.

form

int eslc_grid_get_description ( ehandle grid_map_handle, char *description )
input

grid_map_handle
output

description
return

TRUE:success

FALSE:failure

eslc_grid_map_get_minvalue

Get the minimum map density value for the grid map.

form

int eslc_grid_map_get_minvalue ( ehandle grid_map_handle, float *minvalue )
input

grid_map_handle
output

minvalue
return

TRUE:success

FALSE:failure

eslc_grid_map_get_maxvalue

Get the maximum map density value for the grid map.

form

int eslc_grid_map_get_maxvalue ( ehandle grid_map_handle, float *maxvalue )
input

grid_map_handle
output

maxvalue
return

TRUE:success

FALSE:failure

eslc_grid_map_get_sumvalues

Get the sum of map density values for the grid map.

form

int eslc_grid_map_get_sumvalues ( ehandle grid_map_handle, float *sumvalues )
input

grid_map_handle
output

sumvalues
return

TRUE:success

FALSE:failure

eslc_grid_map_get_sumsquarevalues

Get the sum of squared map density values for the grid map.

form

int eslc_grid_map_get_sumsquarevalues ( ehandle grid_map_handle, float *sumsquarevalues )
input

grid_map_handle
output

sumsquarevalues
return

TRUE:success

FALSE:failure

eslc_grid_map_get_pointvalue

Get the grid map value for a specific index set (ix, iy, iz) where each ranges between 1 and the maximum on that (x, y or z) axis.

form

int eslc_grid_map_get_pointvalue ( ehandle grid_map_handle, int ix, int iy, int iz, float *pointvalue )
input

grid_map_handle

iz
output

pointvalue
return

TRUE:success

FALSE:failure

eslc_grid_map_get_rowvalues

Get the grid map values for a specific row (i.e., all ix) specified by (iy, iz) where each ranges between 1 and the maximum on that (x, y or z) axis.

form

int eslc_grid_map_get_rowvalues ( ehandle grid_map_handle, int iy, int iz, float *rowvalues )
input

grid_map_handle

iz
output

rowvalues
return

TRUE:success

FALSE:failure

eslc_grid_map_get_sheetvalues

Get the grid map values for a specific sheet (i.e., all ix and iy) specified by (iz) where each ranges between 1 and the maximum on that (x, y or z) axis.

form

int eslc_grid_map_get_sheetvalues ( ehandle grid_map_handle, int iz, float *sheetvalues )
input

grid_map_handle

iz
output

sheetvalues
return

TRUE:success

FALSE:failure

eslc_grid_map_get_allvalues

Get the grid map values for all (ix, iy, iz) where each ranges between 1 and the maximum on that (x, y or z) axis.

form

int eslc_grid_map_get_allvalues ( ehandle grid_map_handle, float *values )
input

grid_map_handle
output

values
return

TRUE:success

FALSE:failure

eslc_grid_map_scalar_set_allvalues

Set the value of all grid points in the map to a single, float, scalar.

form

int eslc_grid_map_scalar_set_allvalues ( ehandle grid_map_handle, float scalar )
input

grid_map_handle

scalar
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_set_pointvalue

Set the value of a single grid point, specified by ix, iy, iz to an input value.

form

int eslc_grid_map_set_pointvalue ( ehandle grid_map_handle, int ix, int iy, int iz, float pointvalue )
input

grid_map_handle

pointvalue
output

none
return

TRUE:success

FALSE:failure

Grid Map Methods

eslc_grid_read_map

Read a grid map from disk and create a new grid box object and grid map object. The toolkit is capable of reading several map formats; see gmapparms.html or gridm.h for a listing of supported formats.

form

int eslc_grid_read_map ( ehandle *grid_map_handle, ehandle *grid_box_handle, char *mapfilename, int gridmapformat )
input

mapfilename

gridmapformat
output

grid_map_handle

grid_box_handle
return

TRUE:success

FALSE:failure

eslc_grid_map_attach_mapsource

Attach a mapsource object to a grid map object. The mapsource defines the type of map and its underlying molecular and functional data, e.g., a HINT or Molconn-Z object. This would generally only be necessary if the grid map object was created when it was read from disk, as in eslc_grid_read_map.

form

int eslc_grid_map_attach_mapsource ( ehandle grid_map_handle, ehandle mapsource_handle )
input

grid_map_handle

mapsource_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_write_map

Write a grid map to disk using one of several map formats; see gmapparms.html or gridm.h for a listing of supported formats.

form

int eslc_grid_write_map ( ehandle grid_map_handle, char *mapfilename, int gridmapformat )
input

grid_map_handle

mapfilename

gridmapformat
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_scale

Scale (multiply) each grid map density value by a constant factor.

form

int eslc_grid_map_scale ( ehandle grid_map_handle, float scalingfactor )
input

grid_map_handle

scalingfactor
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_add_constant

Add a constant to each grid map density value.

form

int eslc_grid_map_add_constant ( ehandle grid_map_handle, float constant )
input

grid_map_handle

constant
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_add_map

Add a grid map to another grid map. The map density values in the object registered as "grid_map_handle_new" are summed to the map density values in the object registered as "grid_map_handle". (The result is collected in the object registered as "grid_map_handle".) Note: this function presupposes that the two maps have identical grid box descriptions. See eslc_grid_map_add_interpolatedmap for maps that have different grid box definitions.

form

int eslc_grid_map_add_map ( ehandle grid_map_handle, ehandle grid_map_handle_new )
input

grid_map_handle

grid_map_handle_new
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_add_interpolatedmap

Add a grid map to another grid map. The map density values in the object registered as "grid_map_handle_new" are interpolated on the grid box associated with, and summed to the map density values in, the object registered as "grid_map_handle". (The result is collected in the object registered as "grid_map_handle".) If the two maps have identical grid box descriptions use the more efficient eslc_grid_map_add_map.

form

int eslc_grid_map_add_interpolatedmap ( ehandle grid_map_handle, ehandle grid_map_handle_new )
input

grid_map_handle

grid_map_handle_new
output

none
return

TRUE:success

FALSE:failure

eslc_grid_map_calculate_metrics

Calculate the map metrics, i.e., minimum value, maximum value, sum value and sum of squares value, for the specified map. form

int eslc_grid_map_calculate_metrics ( ehandle grid_map_handle ) input

grid_map_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_find_point_point_distance

Calculate and report the distance between two grid points specified by their indices.

form

float eslc_grid_find_point_point_distance ( ehandle grid_box_handle, int ix1, int iy1, int iz1, int ix2, int iy2, int iz2 )
input

grid_box_handle

ix1

iy1

iz1

ix2

iy2

iz2
output

none
return

DISTANCE:success

FALSE:failure

Integer Grid Maps

eslc_grid_create_intmap

Create an integer valued grid map (or mask) based on a grid box structure.

form

int eslc_grid_create_intmap ( ehandle grid_box_handle, ehandle *grid_intmap_handle )
input

grid_box_handle
output

grid_intmap_handle
return

TRUE:success

FALSE:failure

eslc_grid_delete_intmap

Delete the specified integer map.

form

int eslc_grid_delete_intmap ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_set_allvaluesTRUE

Set all values within the specified integer grid map to be TRUE.

form

int eslc_grid_intmap_set_allvaluesTRUE ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_set_allvaluesFALSE

Set all values within the specified integer grid map to be FALSE.

form

int eslc_grid_intmap_set_allvaluesFALSE ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_allvalues

Get all values for all grid points within the specified integer grid map.

form

int eslc_grid_intmap_get_allvalues ( ehandle grid_intmap_handle, int *values )
input

grid_intmap_handle
output

values
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_sheetvalues

Get the value of all grid points in a "sheet" within the specified integer grid map.

form

int eslc_grid_intmap_get_sheetvalues ( ehandle grid_intmap_handle, int iz, int *sheetvalues )
input

grid_intmap_handle

iz
output

sheetvalues
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_rowvalues

Get the value of all grid points in a "row" within the specified integer grid map.

form

int eslc_grid_intmap_get_rowvalues ( ehandle grid_intmap_handle, int iy, int iz, int *rowvalues )
input

grid_intmap_handle

iz
output

rowvalues
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_pointvalue

Get the value at a specific index value within the specified integer grid map.

form

int eslc_grid_intmap_get_pointvalue ( ehandle grid_intmap_handle, int ix, int iy, int iz, int *pointvalue )
input

grid_intmap_handle

iz
output

pointvalue
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_minvalue

Get the minimum value within the specified integer grid map.

form

int eslc_grid_intmap_get_minvalue ( ehandle grid_intmap_handle, int *minvalue )
input

grid_intmap_handle
output

minvalue
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_maxvalue

Get the maximum value within the specified integer grid map.

form

int eslc_grid_intmap_get_maxvalue ( ehandle grid_intmap_handle, int *maxvalue )
input

grid_intmap_handle
output

maxvalue
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_sumvalue

Get the sum of values within the specified integer grid map.

form

int eslc_grid_intmap_get_sumvalues ( ehandle grid_intmap_handle, int *sumvalues )
input

grid_intmap_handle
output

sumvalues
return

TRUE:success

FALSE:failure

eslc_grid_intmap_get_sumsquarevalues

Get the sum of squares of values within the specified integer grid map.

form

int eslc_grid_intmap_get_sumsquarevalues ( ehandle grid_intmap_handle, int *sumsquarevalues )
input

grid_intmap_handle
output

sumsquarevalues
return

TRUE:success

FALSE:failure

eslc_grid_intmap_is_pointvalueTRUE

Determine if the specified grid point within the integer map is TRUE valued.

form

int eslc_grid_intmap_is_pointvalueTRUE ( ehandle grid_intmap_handle, int ix, int iy, int iz )
input

grid_intmap_handle

iz
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_find_TRUEcount

Return the number of grid points in the intger map that are TRUE valued.

form

int eslc_grid_intmap_find_TRUEcount ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

POINTS:success

FALSE:failure

eslc_grid_intmap_find_FALSEcount

Return the number of grid points in the integer map that are FALSE valued.

form

int eslc_grid_intmap_find_FALSEcount ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

POINTS:success

FALSE:failure

eslc_grid_intmap_find_TRUEvolume

Calculate the volume of TRUE values in the integer map.

form

float eslc_grid_intmap_find_TRUEvolume ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

VOLUME:success

FALSE:failure

eslc_grid_intmap_find_FALSEvolume

Calculate the volume of FALSE values in the integer map.

form

float eslc_grid_intmap_find_FALSEvolume ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

VOLUME:success

FALSE:failure

eslc_grid_intmap_calculate_metrics

Calculate the map metrics, i.e., minimum value, maximum value, sum value and sum of squares value, for the specified integer map.

form

int eslc_grid_intmap_calculate_metrics ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_invert

Invert integer map, i.e., turn all TRUE values FALSE and all FALSE values TRUE.

form

int eslc_grid_intmap_invert ( ehandle grid_intmap_handle )
input

grid_intmap_handle
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_intersection_intmap

Calculate the intersection of the second integer map on the first and set all grid points having common polarity to the value of polarity, i.e., TRUE or FALSE.

form

int eslc_grid_intmap_intersection_intmap ( ehandle grid_intmap1_handle, ehandle grid_intmap2_handle, int polarity )
input

grid_intmap1_handle

grid_intmap2_handle

polarity
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_union_intmap

Calculate the union of the second integer map on the first and set all grid points where at least one of the two maps has polarity to the value of polarity, i.e., TRUE or FALSE.

form

int eslc_grid_intmap_union_intmap ( ehandle grid_intmap1_handle, ehandle grid_intmap2_handle, int polarity )
input

grid_intmap1_handle

grid_intmap2_handle

polarity
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_intersection_2moleculeVDW

Calculate the intersection between an integer map and a molecule where the atomic radii are twice the molecule's van der Waal radii. If includehydrogens is TRUE then hydrogen atoms in the molecule and their radii will be considered. The polarity is the value to set, either TRUE or FALSE, in the integer map at points where the molecular volume interesects the map.

form

int eslc_grid_intmap_intersection_2moleculeVDW ( ehandle grid_intmap_handle, ehandle molecule_handle, int includehydrogens, float vdw_scaler, int polarity )
input

grid_intmap_handle

molecule_handle

includehydrogens

vdw_scaler

polarity
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_intersection_moleculeSASA

Calculate the intersection between an integer map and a molecule where the atomic radii are the molecule's van der Waal radii plus the solventradius. If includehydrogens is TRUE then hydrogen atoms in the molecule and their radii will be considered. The polarity is the value to set, either TRUE or FALSE, in the integer map at points where the molecular volume interesects the map.

form

int eslc_grid_intmap_intersection_moleculeSASA ( ehandle grid_intmap_handle, ehandle molecule_handle, int includehydrogens, float vdw_scaler, float solventradius, int polarity )
input

grid_intmap_handle

molecule_handle

includehydrogens

vdw_scaler

solventradius

polarity
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_exclude_molecule_range

Superimpose a molecule on the integer map and set all values within the molecule and within range distance of the molecule to have the value of polarity (i.e., TRUE or FALSE). If includehydrogens is TRUE then hydrogen atoms in the molecule are considered.

form

int eslc_grid_intmap_exclude_molecule_range ( ehandle grid_intmap_handle, ehandle molecule_handle, int includehydrogens, float range, int polarity )
input

grid_intmap_handle

molecule_handle

includehydrogens

range

polarity
output

none
return

TRUE:success

FALSE:failure

eslc_grid_intmap_range_intersection_moleculesincontact

Calculate the intersection between an integer map and one, two or three molecules. If mincontactscore (count) of molecules is within maxrange of a grid point on the integer map, set its value to polarity, i.e., TRUE or FALSE. If includehydrogens is TRUE then hydrogen atoms in the molecule are considered.

form

int eslc_grid_intmap_range_intersection_moleculesincontact ( ehandle grid_intmap_handle, ehandle targetmolecule1_handle, ehandle targetmolecule2_handle, ehandle targetmolecule3_handle, int includehydrogens, float maxrange, int mincontactscore, int polarity )
input

grid_intmap_handle

targetmolecule1_handle

targetmolecule2_handle

targetmolecule3_handle

includehydrogens

maxrange

mincontactscore

polarity
output

none
return

TRUE:success

FALSE:failure