NanoShaper
0.7.2
NanoShaper is a tool able to triangulate and inspect an arbitray triangulated surface or several types of molecular surfaces
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This class builds the Van Der Waals surface as the union of the set of spheres in a fast way: the surface is not reduced in analytical patches (Voronoi diagram) so rays cannot be cast, but instead the grid is only coloured based on in/out information. The surface is not analytically sampled thus the triangulation can be only non accurate (bisecting marching cubes). The advantage is the the phase of surface construction is not necessary and that, still, projection of boundary grid points is fully analytical. Only triangulation is affected by this approximation. Regarding FD PDE solution no approximation is performed. More...
#include <FVanDerWaalsSurface.h>
Public Member Functions | |
FVanDerWaalsSurface () | |
FVanDerWaalsSurface (DelPhiShared *ds) | |
FVanDerWaalsSurface (ConfigFile *cf, DelPhiShared *ds) | |
virtual bool | build () |
virtual bool | save (char *fileName) |
virtual bool | load (char *fileName) |
virtual void | printSummary () |
virtual bool | getProjection (double p[3], double *proj1, double *proj2, double *proj3, double *normal1, double *normal2, double *normal3) |
virtual void | getRayIntersection (double p1[3], double p2[3], vector< pair< double, double * > > &intersections, int thdID, bool computeNormals) |
virtual void | init () |
virtual void | init (ConfigFile *cf) |
virtual void | clear () |
virtual void | preProcessPanel () |
virtual void | postRayCasting () |
virtual bool | preBoundaryProjection () |
void | setSavePovRay (bool ss) |
bool | getSavePovRay () |
This class builds the Van Der Waals surface as the union of the set of spheres in a fast way: the surface is not reduced in analytical patches (Voronoi diagram) so rays cannot be cast, but instead the grid is only coloured based on in/out information. The surface is not analytically sampled thus the triangulation can be only non accurate (bisecting marching cubes). The advantage is the the phase of surface construction is not necessary and that, still, projection of boundary grid points is fully analytical. Only triangulation is affected by this approximation. Regarding FD PDE solution no approximation is performed.
FVanDerWaalsSurface::FVanDerWaalsSurface | ( | ) |
Default constructor
FVanDerWaalsSurface::FVanDerWaalsSurface | ( | DelPhiShared * | ds | ) |
set DelPhi environment
FVanDerWaalsSurface::FVanDerWaalsSurface | ( | ConfigFile * | cf, |
DelPhiShared * | ds | ||
) |
set configuration and DelPhi environment
bool FVanDerWaalsSurface::build | ( | ) | [virtual] |
Compute VDW surface. Call it after load
Colour the grid by using an obvious space fill model
Implements Surface.
void FVanDerWaalsSurface::clear | ( | ) | [virtual] |
function for the denstructor
Implements Surface.
bool FVanDerWaalsSurface::getProjection | ( | double | p[3], |
double * | proj1, | ||
double * | proj2, | ||
double * | proj3, | ||
double * | normal1, | ||
double * | normal2, | ||
double * | normal3 | ||
) | [virtual] |
void FVanDerWaalsSurface::getRayIntersection | ( | double | p1[3], |
double | p2[3], | ||
vector< pair< double, double * > > & | intersections, | ||
int | thdID, | ||
bool | computeNormals | ||
) | [virtual] |
Not implemented
Implements Surface.
void FVanDerWaalsSurface::init | ( | ) | [virtual] |
function for the constructor without arguments
Implements Surface.
void FVanDerWaalsSurface::init | ( | ConfigFile * | cf | ) | [virtual] |
functions for the constructor with config file argument
Implements Surface.
bool FVanDerWaalsSurface::load | ( | char * | fileName | ) | [virtual] |
Load the surface from a file in .ses format
Implements Surface.
void FVanDerWaalsSurface::postRayCasting | ( | ) | [virtual] |
Not implmented
Reimplemented from Surface.
bool FVanDerWaalsSurface::preBoundaryProjection | ( | ) | [virtual] |
TODO
Reimplemented from Surface.
void FVanDerWaalsSurface::preProcessPanel | ( | ) | [virtual] |
Not implmented
Reimplemented from Surface.
void FVanDerWaalsSurface::printSummary | ( | ) | [virtual] |
Print summary of VDWS
Implements Surface.
bool FVanDerWaalsSurface::save | ( | char * | fileName | ) | [virtual] |
Save it in a simple ASCII format (.ses)
Implements Surface.