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VolMapCreate.C File Reference

#include <math.h>
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <errno.h>
#include <tcl.h>
#include "VMDApp.h"
#include "MoleculeList.h"
#include "Molecule.h"
#include "Timestep.h"
#include "Measure.h"
#include "SpatialSearch.h"
#include "VolCPotential.h"
#include "VolumetricData.h"
#include "VolMapCreate.h"
#include "utilities.h"
#include "ResizeArray.h"
#include "Inform.h"
#include "WKFUtils.h"
#include "TclCommands.h"
#include "msmpot.h"

Go to the source code of this file.

Defines
#define	POT_CONV   560.47254
#define	MIN(X, Y)   (((X)<(Y))? (X) : (Y))
#define	MAX(X, Y)   (((X)>(Y))? (X) : (Y))
Functions
int	volmap_write_dx_file (VolumetricData *volmap, const char *filename)
Variables
const float	MAX_ENERGY = 150.f
	maximum energy (above which all energies are considered infinite, for performance purposes of the Energy/PMF map type). More...

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Define Documentation

#define MAX (  X, Y    )     (((X)>(Y))? (X) : (Y))

Definition at line 66 of file VolMapCreate.C.

#define MIN (  X, Y    )     (((X)<(Y))? (X) : (Y))

Definition at line 65 of file VolMapCreate.C.

#define POT_CONV   560.47254

Definition at line 63 of file VolMapCreate.C. Referenced by VolMapCreateCoulombPotentialMSM::compute_frame, and VolMapCreateCoulombPotential::compute_frame.

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Function Documentation

int volmap_write_dx_file (  VolumetricData *    volmap, const char *    filename )

Definition at line 1241 of file VolMapCreate.C. References VolumetricData::cell_axes, VolumetricData::data, VolumetricData::name, VolumetricData::origin, volmap, VolumetricData::voxel_value, VolumetricData::xsize, VolumetricData::ysize, and VolumetricData::zsize.

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Variable Documentation

const float MAX_ENERGY = 150.f [static]

maximum energy (above which all energies are considered infinite, for performance purposes of the Energy/PMF map type). Definition at line 70 of file VolMapCreate.C. Referenced by VolMapCreate::combo_export.

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