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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 48
Committed: Thu Jul 31 16:34:52 2008 UTC (11 years, 8 months ago) by tjod
File size: 6264 byte(s)
Log Message:
Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

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