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MeasureSurface.C File Reference

#include <math.h>
#include <stdlib.h>
#include <stdio.h>
#include "Measure.h"

Go to the source code of this file.

Compounds

class AtomData

class AtomGrid

class AtomGridCell

class AtomList

class GridList

class IndexList

class MolData

class Vector3D

Functions

Vector3D operator * (double s, Vector3D v)

Vector3D operator/ (Vector3D v, double s)

int msmain (int argc, char *argv[])

void measure_surface_int (const double res, const double radius, const double select_dist, const bool periodic, const double a, const double b, const double c, const double alpha, const double beta, const double gamma, int *indices, float *coords, int count, int **surf, int *n_surf)

int measure_surface (AtomSel *sel, MoleculeList *mlist, const float *framepos, const double gridsz, const double radius, const double depth, int **surface, int *n_surf)

Function Documentation

int measure_surface ( AtomSel * sel,

MoleculeList * mlist,

const float * framepos,

const double gridsz,

const double radius,

const double depth,

int ** surface,

int * n_surf

)

Definition at line 1481 of file MeasureSurface.C.

References Timestep::a_length, Timestep::alpha, Timestep::b_length, Timestep::beta, Timestep::c_length, AtomSel::firstsel, Timestep::gamma, AtomSel::lastsel, MEASURE_ERR_NOATOMS, MEASURE_ERR_NOSEL, measure_minmax, MEASURE_NOERR, measure_surface_int, NULL, AtomSel::num_atoms, AtomSel::on, AtomSel::selected, and AtomSel::timestep.

Referenced by vmd_measure_surface.

void measure_surface_int ( const double res,

const double radius,

const double select_dist,

const bool periodic,

const double a,

const double b,

const double c,

const double alpha,

const double beta,

const double gamma,

int * indices,

float * coords,

int count,

int ** surf,

int * n_surf

)

Definition at line 1389 of file MeasureSurface.C.

References AtomGrid::build, DEGTORAD, MolData::findAtomsGrid, MolData::readData, AtomList::storeData, MolData::wrapCoords, Vector3D::x, Vector3D::y, and Vector3D::z.

Referenced by measure_surface.

int msmain ( int argc,

char * argv[]

)

Definition at line 1356 of file MeasureSurface.C.

References AtomGrid::build, MolData::findAtomsGrid, NULL, MolData::readFile, AtomList::storeFile, and MolData::wrapCoords.

Vector3D operator * ( double s,

Vector3D v

)

Definition at line 69 of file MeasureSurface.C.

References Vector3D::x, Vector3D::y, and Vector3D::z.

Vector3D operator/ ( Vector3D v,

double s

)

Definition at line 76 of file MeasureSurface.C.

References Vector3D::x, Vector3D::y, and Vector3D::z.