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VolMapCreateOccupancy Class Reference

#include <VolMapCreate.h>

Inheritance diagram for VolMapCreateOccupancy:

List of all members.

Public Methods
	VolMapCreateOccupancy (VMDApp *app, AtomSel *sel, float res, bool use_point_particles)
Protected Methods
int	compute_init ()
	This creates a map that is valued at 100 for gridpoints inside atoms, and 0 for gridpoints outside. If averaged over many frames, it will produce the % chance of that gridpoint being occupied. These maps can either be created using point particles or by painting spheres using the VDW radius. More...
int	compute_frame (int frame, float *voldata)

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Constructor & Destructor Documentation

VolMapCreateOccupancy::VolMapCreateOccupancy (  VMDApp *    app, AtomSel *    sel, float    res, bool    use_point_particles )  [inline]

Definition at line 150 of file VolMapCreate.h. References VolMapCreate::app, and VolMapCreate::sel.

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Member Function Documentation

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

Implements VolMapCreate. Definition at line 748 of file VolMapCreate.C. References VolMapCreate::app, VolumetricData::cell_axes, AtomSel::change, AtomSel::coordinates, NameList< float * >::data, VolMapCreate::delta, BaseMolecule::extraflt, AtomSel::firstsel, GRIDSIZEX, AtomSel::lastsel, MAX, MEASURE_ERR_NORADII, MIN, MoleculeList::mol_from_id, VMDApp::moleculeList, AtomSel::molid, n, NULL, AtomSel::on, VolumetricData::origin, VolMapCreate::sel, VolMapCreate::volmap, AtomSel::which_frame, VolumetricData::xsize, VolumetricData::ysize, and VolumetricData::zsize.

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

This creates a map that is valued at 100 for gridpoints inside atoms, and 0 for gridpoints outside. If averaged over many frames, it will produce the % chance of that gridpoint being occupied. These maps can either be created using point particles or by painting spheres using the VDW radius. Reimplemented from VolMapCreate. Definition at line 733 of file VolMapCreate.C. References VolMapCreate::calculate_max_radius, AtomSel::cmdStr, VolMapCreate::compute_init, VolMapCreate::sel, VolumetricData::set_name, and VolMapCreate::volmap.

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

• VolMapCreate.h
• VolMapCreate.C

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