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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 48
Committed: Thu Jul 31 16:34:52 2008 UTC (13 years, 2 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 User Rev File contents
1 tjod 48 /* NOTICE: this source code file has been modified for use with FreeMOL */
2 tjod 3 #ifndef True
3     #define True 1
4     #define False 0
5     #endif
6    
7 tjod 6 /* TJO to include FILE type definition */
8     #include <stdio.h>
9    
10 tjod 3 #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 tjod 20 #define DO_ADDH 16
17 tjod 3
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;