IGMPlot 3.16 Optimized IGMplot version able to use wfn/wfx/xyz files

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vmdFileGenerator.h
Go to the documentation of this file.
1/*
2 * Copyright University of Reims Champagne-Ardenne
3 * Authors and Contributors: Akilan RAJAMANI, Corentin LEFEBVRE, Johanna KLEIN,
4 * Emmanuel PLUOT, Hugo ROUSSEL, Gaetan RUBEZ, Hassan KHARTABIL,
5 * Jean-Charles BOISSON and Eric HENON
6 * (24/07/2017)
7 * jean-charles.boisson@univ-reims.fr, eric.henon@univ-reims.fr
8 *
9 * This software is a computer program whose purpose is to
10 * detect and quantify interactions from electron density
11 * obtained either internally from promolecular density or
12 * calculated from an input wave function input file. It also
13 * prepares for the visualization of isosurfaces representing
14 * several descriptors (dg) coming from the IGM methodology.
15 *
16 * This software is governed by the CeCILL-C license under French law and
17 * abiding by the rules of distribution of free software. You can use,
18 * modify and/ or redistribute the software under the terms of the CeCILL-C
19 * license as circulated by CEA, CNRS and INRIA at the following URL
20 * "http://www.cecill.info".
21 *
22 * As a counterpart to the access to the source code and rights to copy,
23 * modify and redistribute granted by the license, users are provided only
24 * with a limited warranty and the software's author, the holder of the
25 * economic rights, and the successive licensors have only limited
26 * liability.
27 *
28 * In this respect, the user's attention is drawn to the risks associated
29 * with loading, using, modifying and/or developing or reproducing the
30 * software by the user in light of its specific status of free software,
31 * that may mean that it is complicated to manipulate, and that also
32 * therefore means that it is reserved for developers and experienced
33 * professionals having in-depth computer knowledge. Users are therefore
34 * encouraged to load and test the software's suitability as regards their
35 * requirements in conditions enabling the security of their systems and/or
36 * data to be ensured and, more generally, to use and operate it in the
37 * same conditions as regards security.
38 *
39 * The fact that you are presently reading this means that you have had
40 * knowledge of the CeCILL-C license and that you accept its terms.
41 *
42 * */
43
47
48#ifndef _VMDFILEGENERATOR_H_
49#define _VMDFILEGENERATOR_H_
50
51// STL
52#include <cstdio>
53#include <ostream>
54
55// LOCAL
56#include <vmdKeywords.h>
57#include <vector>
58#include <general.h>
59
64 void generateVMDAtContribInterFile(const std::string *rep, const bool QMmode);
65
69 void generateVMDigmFile(const std::string *rep);
70
71
75 void generateVMDAtomDOIFile(const std::string *rep);
76
80 void generateVMDnciFile(const std::string *rep);
81
86 void generateVMDCriticPointsFile(const std::string *rep, std::vector<criticalpoint> cpList);
87
93std::string convertToVMDAtomSelect(std::string str);
94
99 void generateVMDelfFile(const std::string *rep);
100
105 void generateVMDPAULIFile(const std::string *rep);
106
107#endif
general.h
all data types and constant data needed by the rest of the program
generateVMDCriticPointsFile
void generateVMDCriticPointsFile(const std::string *rep, std::vector< criticalpoint > cpList)
Generate the VMD file nci.
Definition vmdFileGenerator.cpp:3585
generateVMDnciFile
void generateVMDnciFile(const std::string *rep)
Generate the VMD file nci.
Definition vmdFileGenerator.cpp:4304
generateVMDigmFile
void generateVMDigmFile(const std::string *rep)
Generate the VMD file igm.
Definition vmdFileGenerator.cpp:1387
generateVMDelfFile
void generateVMDelfFile(const std::string *rep)
write the VMD script to display ELF isosurfaces
Definition vmdFileGenerator.cpp:732
convertToVMDAtomSelect
std::string convertToVMDAtomSelect(std::string str)
convert a fragment definition in IGMPLOT in an atom selection for vmd session
Definition vmdFileGenerator.cpp:4920
generateVMDAtomDOIFile
void generateVMDAtomDOIFile(const std::string *rep)
Generate the VMD file ncc.
Definition vmdFileGenerator.cpp:2904
generateVMDPAULIFile
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
generateVMDAtContribInterFile
void generateVMDAtContribInterFile(const std::string *rep, const bool QMmode)
Generate the VMD file atContr.
Definition vmdFileGenerator.cpp:54
vmdKeywords.h
Definition of VMD Keywords.