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
|
This class is the DelPhi Shared variables environment which emulates the DelPhi environment. More...
#include <DelphiShared.h>
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 |
This class is the DelPhi Shared variables environment which emulates the DelPhi environment.
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
vector<bool> DelPhiShared::cavitiesFlag |
dynamical vector of cavities filling
vector< double> DelPhiShared::cavitiesSize |
dynamical vector of cavities size
vector< vector <int* >* >* DelPhiShared::cavitiesVec |
dynamical vector of cavities