NanoShaper  0.3.1
NanoShaper is a tool able to triangulate and inspect an arbitray triangulated surface or several types of molecular surfaces such as the Gaussian, Skin and the SES
DelPhiShared Class Reference

This class is the DelPhi Shared variables environment which emulates the DelPhi environment. More...

#include <DelphiShared.h>

List of all members.

Public Member Functions

 DelPhiShared (double scale, double perfill, char *fn, bool map, bool status)
void DelPhiBinding (double xmin, double ymin, double zmin, double xmax, double ymax, double zmax, double c1, double c2, double c3, double rmax, double perf, int *local_i_epsmap, int igrid, double scale, double *local_i_scspos, double *local_i_scsnor, bool *local_i_idebmap, int *local_i_ibgp, int maxbgp)
void finalizeBinding ()
void saveEpsMaps (char *fname)
void saveBGP (char *fname)
void saveStatus (char *fname)
bool clearAndAllocEpsMaps ()
void clearEpsMaps ()
bool loadAtoms (char fn[BUFLEN])
bool loadAtoms (int na, double *pos, double *r, double *q, int *d)
bool buildGrid (double scale, double perfill)
bool getDelphiBinding ()
void buildEpsmap (bool a)
void buildStatusmap (bool a)

Public Attributes

double scale
double perfill
bool delphiBinding
bool buildEpsMap
bool buildStatus
int * epsmap
int * ibgp
bool * idebmap
int maxbgp
double * scsnor
double * scsarea
double * scspos
double A
double * x
double * y
double * z
int nbgp
double side
int nx
int ny
int nz
short *** status
int numCavities
double rmaxdim
double xmin
double xmax
double ymin
double ymax
double zmin
double zmax
double baricenter [3]
Atom ** atoms
int numAtoms
char file [BUFLEN]
double hside
vector< vector< int * > * > * cavitiesVec
vector< double > cavitiesSize
vector< bool > cavitiesFlag

Detailed Description

This class is the DelPhi Shared variables environment which emulates the DelPhi environment.


Member Function Documentation

bool DelPhiShared::buildGrid ( double  scale,
double  perfill 
)

Emulates DelPhi grid construction

void DelPhiShared::DelPhiBinding ( double  xmin,
double  ymin,
double  zmin,
double  xmax,
double  ymax,
double  zmax,
double  c1,
double  c2,
double  c3,
double  rmax,
double  perf,
int *  local_i_epsmap,
int  igrid,
double  scale,
double *  local_i_scspos,
double *  local_i_scsnor,
bool *  local_i_idebmap,
int *  local_i_ibgp,
int  maxbgp 
)

Fortran DelPhi binding function. Allows to link DelPhi old code to the new surface framework

void DelPhiShared::finalizeBinding ( )

If in DelPhi binding mode, call it before denstructor. It will be change the variables in a Fortran/DelPhi compatible mode and will avoid the denstruction of the variables passed to DelPhi. Always call this function ONLY just before the denstructor of the DelPhi shared environment

void DelPhiShared::saveBGP ( char *  fname)

Save the boundary grid points in a format such that DelPhi can read them

void DelPhiShared::saveEpsMaps ( char *  fname)

Save the epsmaps in a format such that DelPhi can read them


Member Data Documentation

dynamical vector of cavities filling

vector< double> DelPhiShared::cavitiesSize

dynamical vector of cavities size

vector< vector <int* >* >* DelPhiShared::cavitiesVec

dynamical vector of cavities


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