IGMPlot: src/include/vmdKeywords.h Source File

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

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vmdKeywords.h
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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 _VMDKEYWORDS_H_
49#define _VMDKEYWORDS_H_
50
52 typedef enum KEYWORD_INDEXES
53 {
54 DGINTER,
55 DGINTRA,
56 DENS,
57 RDG,
58 PERCENT,
59 COMPLEX,
60 CUTPLOT1,
61 CUTPLOT2,
62 CUTPLOTIGM1,
63 CUTPLOTIGM2,
64 CUTPLOTIGM3,
65 CUTPLOTIGM4,
66 VMDCOLRANGIGM1,
67 VMDCOLRANGIGM2,
68 CUTOFFS1,
69 CUTOFFS2,
70 FRAG1Def,
71 FRAG2Def,
72 // FIRST_PROT_INDEX, /**< Index of first atom of molecule B */
73 // LAST_COMPLEX_INDEX, /**< Index of last atom of all complex */
74 // LAST_LIG_INDEX, /**< Index of last atom in molecule A */
75 MAX_PERCENT,
76 ATOMDOIDAT,
77 XYZ,
78 DGATWEAKMAX,
79 ELFcube,
80 ELF_IGMcolor,
81 ELF_isovalue,
82 SELFcube,
83 SELFATOMDAT,
84 SELFMAX,
85 SELFMIN,
86 DGSCALEDMAX,
87 isSELFAtomic,
88 SELFMAXCOLOR, // pauli value used for coloring dg/rho isosurface */
89 SIZE_KEYWORDS
90 }keywords_t;
91
92#endif
keywords_t
enum KEYWORD_INDEXES keywords_t
The VMD script's intern keywords indexes.
KEYWORD_INDEXES
KEYWORD_INDEXES
The VMD script's intern keywords indexes.
Definition vmdKeywords.h:53
CUTPLOTIGM2
@ CUTPLOTIGM2
Definition vmdKeywords.h:63
DENS
@ DENS
Definition vmdKeywords.h:56
DGSCALEDMAX
@ DGSCALEDMAX
Definition vmdKeywords.h:86
MAX_PERCENT
@ MAX_PERCENT
Definition vmdKeywords.h:75
FRAG2Def
@ FRAG2Def
Definition vmdKeywords.h:71
PERCENT
@ PERCENT
Definition vmdKeywords.h:58
CUTPLOTIGM3
@ CUTPLOTIGM3
Definition vmdKeywords.h:64
SELFATOMDAT
@ SELFATOMDAT
Definition vmdKeywords.h:83
CUTPLOT1
@ CUTPLOT1
Definition vmdKeywords.h:60
isSELFAtomic
@ isSELFAtomic
Definition vmdKeywords.h:87
VMDCOLRANGIGM2
@ VMDCOLRANGIGM2
Definition vmdKeywords.h:67
ELFcube
@ ELFcube
Definition vmdKeywords.h:79
CUTPLOT2
@ CUTPLOT2
Definition vmdKeywords.h:61
COMPLEX
@ COMPLEX
Definition vmdKeywords.h:59
RDG
@ RDG
Definition vmdKeywords.h:57
CUTOFFS2
@ CUTOFFS2
Definition vmdKeywords.h:69
CUTOFFS1
@ CUTOFFS1
Definition vmdKeywords.h:68
ELF_isovalue
@ ELF_isovalue
Definition vmdKeywords.h:81
DGINTRA
@ DGINTRA
Definition vmdKeywords.h:55
SELFMIN
@ SELFMIN
Definition vmdKeywords.h:85
DGATWEAKMAX
@ DGATWEAKMAX
Definition vmdKeywords.h:78
DGINTER
@ DGINTER
Definition vmdKeywords.h:54
ELF_IGMcolor
@ ELF_IGMcolor
Definition vmdKeywords.h:80
ATOMDOIDAT
@ ATOMDOIDAT
Definition vmdKeywords.h:76
XYZ
@ XYZ
Definition vmdKeywords.h:77
CUTPLOTIGM1
@ CUTPLOTIGM1
Definition vmdKeywords.h:62
SELFMAX
@ SELFMAX
Definition vmdKeywords.h:84
CUTPLOTIGM4
@ CUTPLOTIGM4
Definition vmdKeywords.h:65
VMDCOLRANGIGM1
@ VMDCOLRANGIGM1
Definition vmdKeywords.h:66
FRAG1Def
@ FRAG1Def
Definition vmdKeywords.h:70