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root/freemol/trunk/smi23d/src/mengine/pcmod.h
Revision: 6
Committed: Thu Jun 12 21:12:19 2008 UTC (11 years, 9 months ago) by tjod
File size: 6161 byte(s)
Log Message:
Two mods to compile properly under mingw without
breaking linux compile.
Comments in source near /* TJO ... */
gmmx.c handle null-termination of file name string properly.
pcmod.h #include <stdio.h> to define FILE type.

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