Header of functions generating vmd files.
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#include <cstdio>
#include <ostream>
#include <vmdKeywords.h>
#include <vector>
#include <general.h>
Go to the source code of this file.
Header of functions generating vmd files.
◆ convertToVMDAtomSelect()
| std::string convertToVMDAtomSelect |
( |
std::string | str | ) |
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convert a fragment definition in IGMPLOT in an atom selection for vmd session
- Parameters
-
| str | The string to be converted
|
- Returns
- the converted string
◆ generateVMDAtContribInterFile()
| void generateVMDAtContribInterFile |
( |
const std::string * | rep, |
|
|
const bool | QMmode ) |
Generate the VMD file atContr.
- Parameters
-
| rep | The information for the variable content |
| QMmode | True if a wave function is used to derive the electron density, else false for a promolecular calculation |
◆ generateVMDAtomDOIFile()
| void generateVMDAtomDOIFile |
( |
const std::string * | rep | ) |
|
Generate the VMD file ncc.
- *
- Parameters
-
| rep | The information for the variable content |
◆ generateVMDCriticPointsFile()
| void generateVMDCriticPointsFile |
( |
const std::string * | rep, |
|
|
std::vector< criticalpoint > | cpList ) |
Generate the VMD file nci.
- Parameters
-
| rep | The information for the variable content |
| cpList | All the information for each critical point found |
◆ generateVMDelfFile()
| void generateVMDelfFile |
( |
const std::string * | rep | ) |
|
write the VMD script to display ELF isosurfaces
- Parameters
-
| rep | The information for the variable content |
◆ generateVMDigmFile()
| void generateVMDigmFile |
( |
const std::string * | rep | ) |
|
Generate the VMD file igm.
- Parameters
-
| rep | The information for the variable content |
◆ generateVMDnciFile()
| void generateVMDnciFile |
( |
const std::string * | rep | ) |
|
Generate the VMD file nci.
- Parameters
-
| rep | The information for the variable content |
◆ generateVMDPAULIFile()
| void generateVMDPAULIFile |
( |
const std::string * | rep | ) |
|
write the VMD script to display IGM dg/rho isosurfaces colored with PAULI exchange isosurfaces
- Parameters
-
| rep | The information for the variable content |