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TclMDFF.C File Reference

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <float.h>
#include "Inform.h"
#include "utilities.h"
#include "AtomSel.h"
#include "VMDApp.h"
#include "MoleculeList.h"
#include "VolumetricData.h"
#include "VolMapCreate.h"
#include "CUDAMDFF.h"
#include "MDFF.h"
#include <math.h>
#include <tcl.h>
#include "TclCommands.h"
#include "TclMDFF.h"
#include "Voltool.h"

Go to the source code of this file.

Functions
int	mdff_sim (VMDApp *app, int argc, Tcl_Obj *const objv[], Tcl_Interp *interp)
int	mdff_cc (VMDApp *app, int argc, Tcl_Obj *const objv[], Tcl_Interp *interp)
int	obj_mdff_cc (ClientData cd, Tcl_Interp *interp, int argc, Tcl_Obj *const objv[])

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Function Documentation

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

Definition at line 182 of file TclMDFF.C. References QuickSurf::calc_density_map, cc, cc_threaded, AtomSel::coordinates, VolumetricData::data, DrawMolecule::get_frame, BaseMolecule::get_volume_data, VMDApp::guess_filetype, MoleculeList::mol_from_id, VMDApp::molecule_add_volumetric, VMDApp::molecule_load, VMDApp::molecule_new, VMDApp::molecule_valid_id, VMDApp::moleculeList, AtomSel::molid, VolumetricData::name, NULL, AtomSel::num_atoms, DrawMolecule::numframes, VolumetricData::origin, PROFILE_POP_RANGE, PROFILE_PUSH_RANGE, BaseMolecule::radius, AtomSel::selected, size, tcl_commands_get_sel, threshold, vmd_cuda_compare_sel_refmap, volmap, volmap_write_dx_file, volmapA, FileSpec::WAIT_BACK, FileSpec::waitfor, AtomSel::which_frame, VolumetricData::xaxis, VolumetricData::xsize, VolumetricData::yaxis, VolumetricData::ysize, VolumetricData::zaxis, and VolumetricData::zsize.

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

Definition at line 44 of file TclMDFF.C. References QuickSurf::calc_density_map, AtomSel::coordinates, init_new_volume_molecule, MoleculeList::mol_from_id, VMDApp::molecule_valid_id, VMDApp::moleculeList, AtomSel::molid, NULL, BaseMolecule::radius, AtomSel::selected, tcl_commands_get_sel, vmd_cuda_calc_density, volmap, and write_file.

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

Definition at line 627 of file TclMDFF.C. References mdff_cc, mdff_sim, NULL, and strupncmp.

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