1 /**********************************************************************************************************
2 Copyright (c) 2002-2013 Abdul-Rahman Allouche. All rights reserved
3 
4 Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated
5 documentation files (the Gabedit), to deal in the Software without restriction, including without limitation
6 the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software,
7 and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
8 
9   The above copyright notice and this permission notice shall be included in all copies or substantial portions
10   of the Software.
11 
12 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED
13 TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
14 THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
15 CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
16 DEALINGS IN THE SOFTWARE.
17 ************************************************************************************************************/
18 
19 #ifndef __GABEDIT_MOLECULARMECHANICS_H__
20 #define __GABEDIT_MOLECULARMECHANICS_H__
21 
22 typedef struct _AmberParameters  AmberParameters;
23 typedef struct _AmberAtomTypes  AmberAtomTypes;
24 typedef struct _AmberBondStretchTerms  AmberBondStretchTerms;
25 typedef struct _AmberAngleBendTerms  AmberAngleBendTerms;
26 typedef struct _AmberDihedralAngleTerms  AmberDihedralAngleTerms;
27 typedef struct _AmberImproperTorsionTerms  AmberImproperTorsionTerms;
28 typedef struct _AmberNonBondedTerms  AmberNonBondedTerms;
29 typedef struct _AmberHydrogenBondedTerms  AmberHydrogenBondedTerms;
30 typedef struct _AmberPairWiseTerms AmberPairWiseTerms;
31 
32 /************************************/
33 struct _AmberAtomTypes
34 {
35 	gchar* name;
36 	gchar* symbol;
37 	gint number;
38 	gdouble masse;
39 	gdouble polarisability;
40 	gchar* description;
41 };
42 /************************************/
43 struct _AmberBondStretchTerms
44 {
45 	gint numbers[2];
46 	gdouble equilibriumDistance;
47 	gdouble forceConstant;
48 };
49 /************************************/
50 struct _AmberAngleBendTerms
51 {
52 	gint numbers[3];
53 	gdouble equilibriumAngle;
54 	gdouble forceConstant;
55 };
56 /************************************/
57 struct _AmberDihedralAngleTerms
58 {
59 	gint numbers[4];
60 	gint nSomme;
61 	gdouble* divisor;
62 	gdouble* barrier;
63 	gdouble* phase;
64 	gdouble* n;
65 };
66 /************************************/
67 struct _AmberImproperTorsionTerms
68 {
69 	gint numbers[4];
70 	gdouble barrier;
71 	gdouble phase;
72 	gdouble n;
73 };
74 /************************************/
75 struct _AmberNonBondedTerms
76 {
77 	gint number;
78 	gdouble r;
79 	gdouble epsilon;
80 };
81 /************************************/
82 struct _AmberHydrogenBondedTerms
83 {
84 	gint numbers[2];
85 	gdouble c;
86 	gdouble d;
87 };
88 /************************************/
89 struct _AmberPairWiseTerms
90 {
91 	gint numbers[2];
92 	gdouble a;
93 	gdouble beta;
94 	gdouble c6;
95 	gdouble c8;
96 	gdouble c10;
97 	gdouble b;
98 };
99 /************************************/
100 struct _AmberParameters
101 {
102 	gint numberOfTypes;
103 	AmberAtomTypes* atomTypes;
104 
105 	gint numberOfStretchTerms;
106 	AmberBondStretchTerms* bondStretchTerms;
107 
108 	gint numberOfBendTerms;
109 	AmberAngleBendTerms* angleBendTerms;
110 
111 	gint numberOfDihedralTerms;
112 	AmberDihedralAngleTerms* dihedralAngleTerms;
113 
114 	gint numberOfImproperTorsionTerms;
115 	AmberImproperTorsionTerms* improperTorsionTerms;
116 
117 	gint numberOfNonBonded;
118 	AmberNonBondedTerms* nonBondedTerms;
119 
120 	gint numberOfHydrogenBonded;
121 	AmberHydrogenBondedTerms* hydrogenBondedTerms;
122 
123 	gint numberOfPairWise;
124 	AmberPairWiseTerms* pairWiseTerms;
125 };
126 /************************************/
127 ForceField createAmberModel(GeomDef* geom,gint Natoms,ForceFieldOptions forceFieldOptions);
128 ForceField createPairWiseModel(GeomDef* geom,gint Natoms,ForceFieldOptions forceFieldOptions);
129 void loadAmberParameters();
130 void saveAmberParameters();
131 AmberParameters* getPointerAmberParameters();
132 void setPointerAmberParameters(AmberParameters* ptr);
133 AmberParameters newAmberParameters();
134 gchar** getListMMTypes(gint* nlist);
135 
136 #endif /* __GABEDIT_MOLECULARMECHANICS_H__ */
137 
138