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VolMapCreateDistance Class Reference

#include <VolMapCreate.h>

Inheritance diagram for VolMapCreateDistance:

List of all members.

Public Methods
	VolMapCreateDistance (VMDApp *app, AtomSel *sel, float res, float the_max_dist)
Protected Methods
int	compute_init ()
	Creates a map for which each gridpoint contains the distance between that point and the edge of the nearest atom. In other words, each gridpoint specifies the maximum radius of a sphere centered at that point which does not intersect with the spheres of any other atoms. All atoms are treated as spheres using the atoms' VMD radii. More...
int	compute_frame (int frame, float *voldata)
	Computes, for each gridpoint, the distance to the nearest atom boundary, as defined by the VMD's atomic VDW radii. More...
Protected Attributes
float	max_dist

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Constructor & Destructor Documentation

VolMapCreateDistance::VolMapCreateDistance (  VMDApp *    app, AtomSel *    sel, float    res, float    the_max_dist )  [inline]

Definition at line 154 of file VolMapCreate.h. References VolMapCreate::app, max_dist, and VolMapCreate::sel.

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Member Function Documentation

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

Computes, for each gridpoint, the distance to the nearest atom boundary, as defined by the VMD's atomic VDW radii. Implements VolMapCreate. Definition at line 835 of file VolMapCreate.C. References VolMapCreate::app, VolMapCreate::calculate_max_radius, AtomSel::change, AtomSel::coordinates, NameList< float * >::data, VolMapCreate::delta, BaseMolecule::extraflt, GRIDSIZEX, GridSearchPair::ind1, GridSearchPair::ind2, max_dist, MEASURE_ERR_NORADII, MEASURE_NOERR, MoleculeList::mol_from_id, VMDApp::moleculeList, AtomSel::molid, GridSearchPair::next, NULL, AtomSel::num_atoms, AtomSel::on, VolumetricData::origin, VolMapCreate::sel, vmd_gridsearch3, VolMapCreate::volmap, AtomSel::which_frame, VolumetricData::xsize, VolumetricData::ysize, and VolumetricData::zsize.

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

Creates a map for which each gridpoint contains the distance between that point and the edge of the nearest atom. In other words, each gridpoint specifies the maximum radius of a sphere centered at that point which does not intersect with the spheres of any other atoms. All atoms are treated as spheres using the atoms' VMD radii. Reimplemented from VolMapCreate. Definition at line 821 of file VolMapCreate.C. References VolMapCreate::calculate_max_radius, AtomSel::cmdStr, VolMapCreate::compute_init, max_dist, VolMapCreate::sel, VolumetricData::set_name, and VolMapCreate::volmap.

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Member Data Documentation

float VolMapCreateDistance::max_dist [protected]

Definition at line 150 of file VolMapCreate.h. Referenced by compute_frame, compute_init, and VolMapCreateDistance.

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

• VolMapCreate.h
• VolMapCreate.C

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