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TclVolMap.C File Reference

#include <math.h>
#include <stdlib.h>
#include <tcl.h>
#include "TclCommands.h"
#include "AtomSel.h"
#include "VMDApp.h"
#include "MoleculeList.h"
#include "config.h"
#include "Measure.h"
#include "VolumetricData.h"
#include "VolMapCreate.h"
#include "Inform.h"
#include "MeasureSymmetry.h"

Go to the source code of this file.

Defines
#define	DOUBLE_VSUB(D, X, Y)
Functions
int	parse_minmax_args (Tcl_Interp *interp, int arg_minmax, Tcl_Obj *const objv[], double *minmax)
int	vmd_volmap_ils (VMDApp *app, int argc, Tcl_Obj *const objv[], Tcl_Interp *interp)
int	vmd_volmap_new_fromtype (VMDApp *app, int argc, Tcl_Obj *const objv[], Tcl_Interp *interp)
int	vmd_volmap_compare (VMDApp *app, int argc, Tcl_Obj *const objv[], Tcl_Interp *interp)
int	obj_volmap (ClientData cd, Tcl_Interp *interp, int argc, Tcl_Obj *const objv[])

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Define Documentation

#define DOUBLE_VSUB (  D, X, Y    )

Value: D[0] = float(X[0]-Y[0]); \ D[1] = float(X[1]-Y[1]); \ D[2] = float(X[2]-Y[2]); Definition at line 1140 of file TclVolMap.C. Referenced by vmd_volmap_compare.

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Function Documentation

int obj_volmap (  ClientData    cd, Tcl_Interp *    interp, int    argc, Tcl_Obj *const    objv[] )

Definition at line 1475 of file TclVolMap.C. References NULL, strupncmp, vmd_volmap_compare, vmd_volmap_ils, and vmd_volmap_new_fromtype.

int parse_minmax_args (  Tcl_Interp *    interp, int    arg_minmax, Tcl_Obj *const    objv[], double *    minmax )  [static]

Definition at line 52 of file TclVolMap.C. References data, and num. Referenced by vmd_volmap_ils, and vmd_volmap_new_fromtype.

int vmd_volmap_compare (  VMDApp *    app, int    argc, Tcl_Obj *const    objv[], Tcl_Interp *    interp )  [static]

Definition at line 1153 of file TclVolMap.C. References VolumetricData::data, DOUBLE_VSUB, BaseMolecule::get_volume_data, VolumetricData::gridsize, MoleculeList::mol_from_id, VMDApp::molecule_top, VMDApp::molecule_valid_id, VMDApp::moleculeList, norm, NULL, num, BaseMolecule::num_volume_data, VolumetricData::origin, VolumetricData::xaxis, VolumetricData::xsize, VolumetricData::yaxis, VolumetricData::ysize, VolumetricData::zaxis, and VolumetricData::zsize. Referenced by obj_volmap.

int vmd_volmap_ils (  VMDApp *    app, int    argc, Tcl_Obj *const    objv[], Tcl_Interp *    interp )  [static]

Definition at line 103 of file TclVolMap.C. References VolMapCreateILS::add_map_to_molecule, Symmetry::axis, VolMapCreateILS::compute, AtomSel::coordinates, DrawMolecule::current, NameList< float * >::data, DEGTORAD, dot_prod, DrawMolecule::duplicate_frame, BaseMolecule::extraflt, Symmetry::get_axisorder, VolMapCreateILS::get_conformers, DrawMolecule::get_frame, Symmetry::get_pointgroup, VolMapCreateILS::get_statistics, Symmetry::guess, Matrix4::mat, MEASURE_ERR_NOMOLECULE, measure_error, MoleculeList::mol_from_id, VMDApp::molecule_numframes, VMDApp::molecule_top, VMDApp::molecule_valid_id, VMDApp::moleculeList, AtomSel::molid, NULL, AtomSel::num_atoms, Symmetry::numaxes, AtomSel::on, parse_minmax_args, Timestep::pos, AtomSel::selected, VolMapCreateILS::set_alignsel, Symmetry::set_checkbonds, VolMapCreateILS::set_maxenergy, VolMapCreateILS::set_minmax, Symmetry::set_overlaptol, VolMapCreateILS::set_pbc, VolMapCreateILS::set_probe, VolMapCreateILS::set_probe_symmetry, VolMapCreateILS::set_transform, tcl_commands_get_sel, tcl_get_matrix, vec_copy, and VolMapCreateILS::write_map. Referenced by obj_volmap.

int vmd_volmap_new_fromtype (  VMDApp *    app, int    argc, Tcl_Obj *const    objv[], Tcl_Interp *    interp )  [static]

Definition at line 709 of file TclVolMap.C. References atomsel_default_weights, VolMapCreate::COMBINE_AVG, VolMapCreate::COMBINE_MAX, VolMapCreate::COMBINE_MIN, VolMapCreate::COMBINE_PMF, VolMapCreate::COMBINE_STDEV, VolMapCreate::CombineType, VolMapCreate::compute_all, VolumetricData::data, get_attribute_index, get_weights_from_attribute, get_weights_from_tcl_list, MEASURE_ERR_BADWEIGHTPARM, MEASURE_ERR_NOMOLECULE, measure_error, VMDApp::molecule_add_volumetric, VMDApp::molecule_top, VMDApp::molecule_valid_id, AtomSel::molid, VolumetricData::name, NULL, AtomSel::num_atoms, VolumetricData::origin, parse_minmax_args, AtomSel::selected, VolMapCreate::set_checkpoint, VolMapCreate::set_minmax, tcl_commands_get_sel, VolMapCreate::volmap, volmap, VolMapCreate::write_map, VolumetricData::xaxis, VolumetricData::xsize, VolumetricData::yaxis, VolumetricData::ysize, VolumetricData::zaxis, and VolumetricData::zsize. Referenced by obj_volmap.

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