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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 27
Committed: Tue Jul 8 19:10:25 2008 UTC (13 years, 3 months ago) by tjod
File size: 6189 byte(s)
Log Message:
move mengine src to reflect new freemol directory structure

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