VolMapCreateDensity Class Reference

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

Definition at line 116 of file VolMapCreate.h.

References VolMapCreate::app, radius_scale, VolMapCreate::sel, weight, weight_mutable, and weight_string.

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.

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.