IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
Loading...
Searching...
No Matches
vmdFileGenerator.h File Reference

Header of functions generating vmd files. More...

#include <cstdio>
#include <ostream>
#include <vmdKeywords.h>
#include <vector>
#include <general.h>
Include dependency graph for vmdFileGenerator.h:
This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Functions

void generateVMDAtContribInterFile (const std::string *rep, const bool QMmode)
 Generate the VMD file atContr.
 
void generateVMDigmFile (const std::string *rep)
 Generate the VMD file igm.
 
void generateVMDAtomDOIFile (const std::string *rep)
 Generate the VMD file ncc.
 
void generateVMDnciFile (const std::string *rep)
 Generate the VMD file nci.
 
void generateVMDCriticPointsFile (const std::string *rep, std::vector< criticalpoint > cpList)
 Generate the VMD file nci.
 
std::string convertToVMDAtomSelect (std::string str)
 convert a fragment definition in IGMPLOT in an atom selection for vmd session
 
void generateVMDelfFile (const std::string *rep)
 write the VMD script to display ELF isosurfaces
 
void generateVMDPAULIFile (const std::string *rep)
 write the VMD script to display IGM dg/rho isosurfaces colored with PAULI exchange isosurfaces
 

Detailed Description

Header of functions generating vmd files.

Function Documentation

◆ convertToVMDAtomSelect()

std::string convertToVMDAtomSelect ( std::string str)

convert a fragment definition in IGMPLOT in an atom selection for vmd session


Parameters
strThe string to be converted
Returns
the converted string
Here is the caller graph for this function:

◆ generateVMDAtContribInterFile()

void generateVMDAtContribInterFile ( const std::string * rep,
const bool QMmode )

Generate the VMD file atContr.

Parameters
repThe information for the variable content
QMmodeTrue if a wave function is used to derive the electron density, else false for a promolecular calculation
Here is the caller graph for this function:

◆ generateVMDAtomDOIFile()

void generateVMDAtomDOIFile ( const std::string * rep)

Generate the VMD file ncc.

  • *
    Parameters
    repThe information for the variable content
Here is the caller graph for this function:

◆ generateVMDCriticPointsFile()

void generateVMDCriticPointsFile ( const std::string * rep,
std::vector< criticalpoint > cpList )

Generate the VMD file nci.

Parameters
repThe information for the variable content
cpListAll the information for each critical point found
Here is the caller graph for this function:

◆ generateVMDelfFile()

void generateVMDelfFile ( const std::string * rep)

write the VMD script to display ELF isosurfaces


Parameters
repThe information for the variable content
Here is the caller graph for this function:

◆ generateVMDigmFile()

void generateVMDigmFile ( const std::string * rep)

Generate the VMD file igm.

Parameters
repThe information for the variable content
Here is the caller graph for this function:

◆ generateVMDnciFile()

void generateVMDnciFile ( const std::string * rep)

Generate the VMD file nci.

Parameters
repThe information for the variable content
Here is the caller graph for this function:

◆ generateVMDPAULIFile()

void generateVMDPAULIFile ( const std::string * rep)

write the VMD script to display IGM dg/rho isosurfaces colored with PAULI exchange isosurfaces


Parameters
repThe information for the variable content
Here is the caller graph for this function: