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root/freemol/trunk/smi23d/src/mengine/pcmod.h
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 4 months ago) by tjod
File size: 6099 byte(s)
Log Message:
test

Line File contents
1 #ifndef True
2 #define True 1
3 #define False 0
4 #endif
5
6 #include "pcmsiz.h"
7
8 /* These flags allow us to choose whether to do the extra calculations */
9 #define DO_VIBRATION 2
10 #define DO_DIPOLE 4
11 #define DO_XLOGP 8
12
13 /* Global to indicate verbose output or not */
14 EXTERN int VERBOSE;
15
16 #define MAXSELBND 50
17 #define MAXQUERY 100
18
19 EXTERN int LPTYPE;
20
21 #define radian 57.29577951308
22
23 #define Retype 122
24 EXTERN int hitcount;
25
26 #define MMX 1
27 #define MM2 2
28 #define MM3 3
29 #define MM4 4
30 #define AMBER 5
31 #define CHARMM 6
32 #define MMFF94 7
33 #define OPLS 8
34 #define OPLSAA 9
35 #define UNKNOWN 10
36
37 // File Information
38 #define FTYPE_MMX 102
39 #define FTYPE_MM2 103
40 #define FTYPE_MM3 104
41 #define FTYPE_ALC 106
42 #define FTYPE_SYBYL 107
43 #define FTYPE_MMOD 108
44 #define FTYPE_PCM 109
45 #define FTYPE_XRA 110
46 #define FTYPE_C3D 111
47 #define FTYPE_MOL 112
48 #define FTYPE_PDB 115
49 #define FTYPE_CSD 118
50 #define FTYPE_SDF 123
51 #define FTYPE_TINKER 124
52 #define FTYPE_MOL2 125
53
54 #define FTYPE_MOP 105
55 #define FTYPE_ARC 114
56 #define FTYPE_GAU 113 // read gaussian output
57 #define FTYPE_GAUSOUT 119 // write gaussian job file
58 #define FTYPE_GAU_IRC 122
59 #define FTYPE_GAUSFCHK 128
60 #define FTYPE_PSGVBIN 116
61 #define FTYPE_PSGVBOUT 117
62 #define FTYPE_GAMES 120
63 #define FTYPE_GAMESOUT 121
64 #define FTYPE_EHT 126
65 #define FTYPE_HONDO 127
66 #define FTYPE_HONDOPUN 131
67 #define FTYPE_TURBOMOLE 129
68 #define FTYPE_ADF 130
69
70 #define FTYPE_SMILES 131
71 #define FTYPE_CHEMDRAW 132
72 #define FTYPE_XML 133
73 #define FTYPE_CML 134
74
75 #define SUB_MOVE 0
76 #define SUB_HIDE 1
77 #define SUB_MINIMIZE 2
78
79 // flags definitions
80 #define PI_MASK 0
81 #define HBOND_MASK 1
82 #define AROMATIC_MASK 2
83 // metal flags
84 #define METCOORD_MASK 3
85 #define SATMET_MASK 4
86 #define GT18e_MASK 5
87 #define LOWSPIN_MASK 6
88 #define SQPLAN_MASK 7
89
90 // type rules
91 #define NO_RETYPE 8
92 // invisible
93 #define VIS_MASK 9
94 // minimize
95 #define MIN_MASK 10
96 // cpk surface
97 #define CPK_SURF 11
98 // dotsurf
99 #define DOT_SURF 12
100 // Nterm, CNterm, Oterm, COterm, DUMMY
101 #define NTERM 13
102 #define CNTERM 14
103 #define OTERM 15
104 #define COTERM 16
105 #define DUMMY 17
106 #define P5 18
107 #define P3 19
108 // Ring Size
109 #define RING3 20
110 #define RING4 21
111 #define RING5 22
112 #define RING6 23
113
114 /* PCMODEL specific definitions */
115 #ifndef ATOMTYPE
116 typedef struct {
117 double x,y,z;
118 int type;
119 int tclass;
120 int mmx_type;
121 int mm3_type;
122 int amber_type;
123 int mmff_type;
124 int charm_type;
125 int opls_type;
126 int atomnum;
127 int serno;
128 int molecule;
129 int residue;
130 int biotype;
131 double atomwt;
132 float energy;
133 int use;
134 int color;
135 int chrg_color;
136 int iat[MAXIAT];
137 int bo[MAXIAT];
138 char name[3];
139 double charge;
140 float formal_charge;
141 float sigma_charge;
142 float radius;
143 float vdw_radius;
144 long int flags;
145 long int substr[MAXSSCLASS];
146 } ATOMTYPE;
147 #endif
148
149 EXTERN struct {
150 int numbonds;
151 int ia1[MAXATOM], ia2[MAXATOM], bondorder[MAXATOM];
152 } bonds;
153
154 EXTERN struct {
155 int istereo;
156 int noh;
157 int immx;
158 int minimized;
159 int modified;
160 float dielc;
161 float avleg;
162 int rescale;
163 int nohyd; } flags;
164
165 EXTERN struct {
166 int nquery, qatom[MAXQUERY][4],qtype[MAXQUERY];
167 float qxpos[MAXQUERY],qypos[MAXQUERY];
168 int queryon;
169 } query;
170
171 EXTERN ATOMTYPE atom[MAXATOM];
172 EXTERN int selatom[MAXATOM];
173 EXTERN int selbnd[MAXSELBND][2];
174 EXTERN int last_atom;
175 EXTERN int natom;
176 EXTERN int DrawAtoms, DrawBonds;
177 EXTERN long StrScale;
178 EXTERN long MaxAtomRadius;
179 EXTERN float currentx,currenty,currentz;
180 EXTERN int curtype;
181 EXTERN int cur_label;
182 EXTERN int curmetal;
183 EXTERN int cur_color;
184 EXTERN char Struct_Title[100];
185 EXTERN FILE *pcmoutfile, *PSfile, *HPGLfile;
186 EXTERN char pcwindir[80];
187 EXTERN int hbond_flag;
188 EXTERN int cmap[225][3];
189 EXTERN int Mopac_Charges;
190 EXTERN int use_external_chrg;
191 EXTERN int use_gast_chrg;
192 EXTERN int default_intype, default_outtype;