VolMapCreateDistance Class Reference

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

Definition at line 162 of file VolMapCreate.h.

References VolMapCreate::app, max_dist, and VolMapCreate::sel.

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 851 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, n, 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.

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 837 of file VolMapCreate.C.

References VolMapCreate::calculate_max_radius, AtomSel::cmdStr, VolMapCreate::compute_init, max_dist, VolMapCreate::sel, VolumetricData::set_name, and VolMapCreate::volmap.

---

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

• VolMapCreate.h
• VolMapCreate.C

---

Generated on Mon Nov 17 02:49:06 2025 for VMD (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002