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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, 11 months ago) by tjod
File size: 6099 byte(s)
Log Message:
test

Line User Rev File contents
1 tjod 3 #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;