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VolMapCreateDensity Class Reference

#include <VolMapCreate.h>

Inheritance diagram for VolMapCreateDensity:

List of all members.

Public Methods
	VolMapCreateDensity (VMDApp *app, AtomSel *sel, float res, float *the_weight, char const *the_weight_string, int the_weight_mutable, float the_radscale)
Protected Methods
int	compute_init ()
	Creates a map of the weighted atomic density at each gridpoint. This is done by replacing each atom in the selection with a normalized gaussian distribution of width (standard deviation) equal to its atomic radius. The gaussian distribution for each atom is then weighted using an optional weight, and defaults to a weight of one (i.e, the number density). The various gaussians are then additively distributed on a grid. More...
int	compute_frame (int frame, float *voldata)
Protected Attributes
float *	weight
char const *	weight_string
int	weight_mutable
float	radius_scale

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Constructor & Destructor Documentation

VolMapCreateDensity::VolMapCreateDensity (  VMDApp *    app, AtomSel *    sel, float    res, float *    the_weight, char const *    the_weight_string, int    the_weight_mutable, float    the_radscale )  [inline]

Definition at line 116 of file VolMapCreate.h. References VolMapCreate::app, radius_scale, VolMapCreate::sel, weight, weight_mutable, and weight_string.

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Member Function Documentation

int VolMapCreateDensity::compute_frame (  int    frame, float *    voldata )  [protected, virtual]

Implements VolMapCreate. Definition at line 544 of file VolMapCreate.C. References VolMapCreate::app, atomsel_default_weights, VolumetricData::cell_axes, AtomSel::change, AtomSel::coordinates, NameList< float * >::data, VolMapCreate::delta, BaseMolecule::extraflt, AtomSel::firstsel, get_weights_from_attribute, GRIDSIZEX, AtomSel::lastsel, MAX, MEASURE_ERR_NORADII, MEASURE_ERR_NOWEIGHT, MIN, MoleculeList::mol_from_id, VMDApp::moleculeList, AtomSel::molid, n, NULL, AtomSel::on, VolumetricData::origin, radius_scale, VolMapCreate::sel, VMD_PI, VolMapCreate::volmap, weight, weight_string, AtomSel::which_frame, VolumetricData::xsize, VolumetricData::ysize, and VolumetricData::zsize.

int VolMapCreateDensity::compute_init (    )  [protected, virtual]

Creates a map of the weighted atomic density at each gridpoint. This is done by replacing each atom in the selection with a normalized gaussian distribution of width (standard deviation) equal to its atomic radius. The gaussian distribution for each atom is then weighted using an optional weight, and defaults to a weight of one (i.e, the number density). The various gaussians are then additively distributed on a grid. Reimplemented from VolMapCreate. Definition at line 532 of file VolMapCreate.C. References VolMapCreate::calculate_max_radius, AtomSel::cmdStr, VolMapCreate::compute_init, MAX, radius_scale, VolMapCreate::sel, VolumetricData::set_name, and VolMapCreate::volmap.

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Member Data Documentation

float VolMapCreateDensity::radius_scale [protected]

Definition at line 113 of file VolMapCreate.h. Referenced by compute_frame, compute_init, and VolMapCreateDensity.

float* VolMapCreateDensity::weight [protected]

Definition at line 108 of file VolMapCreate.h. Referenced by compute_frame, and VolMapCreateDensity.

int VolMapCreateDensity::weight_mutable [protected]

Definition at line 110 of file VolMapCreate.h. Referenced by VolMapCreateDensity.

char const* VolMapCreateDensity::weight_string [protected]

Definition at line 109 of file VolMapCreate.h. Referenced by compute_frame, and VolMapCreateDensity.

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The documentation for this class was generated from the following files:

• VolMapCreate.h
• VolMapCreate.C

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