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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, 11 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 User Rev File contents
1 tjod 3 #ifndef True
2     #define True 1
3     #define False 0
4     #endif
5    
6 tjod 6 /* TJO to include FILE type definition */
7     #include <stdio.h>
8    
9 tjod 3 #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;