48#ifndef _VMDFILEGENERATOR_H_
49#define _VMDFILEGENERATOR_H_
all data types and constant data needed by the rest of the program
void generateVMDCriticPointsFile(const std::string *rep, std::vector< criticalpoint > cpList)
Generate the VMD file nci.
Definition vmdFileGenerator.cpp:3585
void generateVMDnciFile(const std::string *rep)
Generate the VMD file nci.
Definition vmdFileGenerator.cpp:4304
void generateVMDigmFile(const std::string *rep)
Generate the VMD file igm.
Definition vmdFileGenerator.cpp:1387
void generateVMDelfFile(const std::string *rep)
write the VMD script to display ELF isosurfaces
Definition vmdFileGenerator.cpp:732
std::string convertToVMDAtomSelect(std::string str)
convert a fragment definition in IGMPLOT in an atom selection for vmd session
Definition vmdFileGenerator.cpp:4920
void generateVMDAtomDOIFile(const std::string *rep)
Generate the VMD file ncc.
Definition vmdFileGenerator.cpp:2904
void generateVMDPAULIFile(const std::string *rep)
write the VMD script to display IGM dg/rho isosurfaces colored with PAULI exchange isosurfaces
Definition vmdFileGenerator.cpp:2066
void generateVMDAtContribInterFile(const std::string *rep, const bool QMmode)
Generate the VMD file atContr.
Definition vmdFileGenerator.cpp:54
Definition of VMD Keywords.