mengine/src/pcmod.h

#ifndef True
#define True 1
#define False 0
#endif 

/* TJO to include FILE type definition */
#include <stdio.h>

#include "pcmsiz.h"

/* These flags allow us to choose whether to do the extra calculations */
#define DO_VIBRATION     2
#define DO_DIPOLE        4
#define DO_XLOGP         8

/* Global to indicate verbose output or not */
EXTERN int VERBOSE;

#define MAXSELBND 50
#define MAXQUERY  100

EXTERN  int     LPTYPE;

#define radian 57.29577951308

#define Retype 122
EXTERN int hitcount;

#define         MMX             1
#define         MM2             2
#define         MM3             3
#define         MM4             4
#define         AMBER           5
#define         CHARMM          6
#define         MMFF94          7
#define         OPLS            8
#define         OPLSAA          9
#define         UNKNOWN         10

// File Information
#define FTYPE_MMX                   102
#define FTYPE_MM2                   103
#define FTYPE_MM3                   104
#define FTYPE_ALC                   106
#define FTYPE_SYBYL                 107
#define FTYPE_MMOD                  108
#define FTYPE_PCM                   109
#define FTYPE_XRA                   110
#define FTYPE_C3D                   111
#define FTYPE_MOL                   112
#define FTYPE_PDB                   115
#define FTYPE_CSD                   118
#define FTYPE_SDF                   123
#define FTYPE_TINKER                124
#define FTYPE_MOL2                  125

#define FTYPE_MOP                   105
#define FTYPE_ARC                   114
#define FTYPE_GAU                   113   // read gaussian output
#define FTYPE_GAUSOUT               119   // write gaussian job file
#define FTYPE_GAU_IRC               122
#define FTYPE_GAUSFCHK              128
#define FTYPE_PSGVBIN               116
#define FTYPE_PSGVBOUT              117
#define FTYPE_GAMES                 120
#define FTYPE_GAMESOUT              121
#define FTYPE_EHT                   126
#define FTYPE_HONDO                 127
#define FTYPE_HONDOPUN              131
#define FTYPE_TURBOMOLE             129
#define FTYPE_ADF                   130

#define FTYPE_SMILES                131
#define FTYPE_CHEMDRAW              132
#define FTYPE_XML                   133
#define FTYPE_CML                   134

#define SUB_MOVE                        0
#define SUB_HIDE                        1
#define SUB_MINIMIZE                    2

//  flags definitions
#define PI_MASK                 0
#define HBOND_MASK              1
#define AROMATIC_MASK           2
//  metal flags
#define METCOORD_MASK           3
#define SATMET_MASK             4
#define GT18e_MASK              5
#define LOWSPIN_MASK            6
#define SQPLAN_MASK             7

// type rules
#define NO_RETYPE               8
//  invisible
#define VIS_MASK                9
//  minimize 
#define MIN_MASK                10
// cpk surface
#define CPK_SURF                11
//  dotsurf
#define DOT_SURF                12
// Nterm, CNterm, Oterm, COterm, DUMMY
#define NTERM                   13
#define CNTERM                  14
#define OTERM                   15
#define COTERM                  16
#define DUMMY                   17
#define P5                      18
#define P3                      19
// Ring Size
#define RING3                   20
#define RING4                   21
#define RING5                   22
#define RING6                   23

/*  PCMODEL specific definitions */
#ifndef ATOMTYPE
typedef struct {
                        double x,y,z;
                        int type;
                        int tclass;
                        int mmx_type;
                        int mm3_type;
                        int amber_type;
                        int mmff_type;
                        int charm_type;
                        int opls_type;
                        int atomnum;
                        int serno;
                        int molecule;
                        int residue;
                        int biotype;
                        double atomwt;
                        float energy;
                        int use;
                        int color;
                        int chrg_color;
                        int iat[MAXIAT];
                        int bo[MAXIAT];
                        char name[3];
                        double charge;
                        float formal_charge;
                        float sigma_charge;
                        float radius;
                        float vdw_radius;
                        long int flags;
                        long int substr[MAXSSCLASS];
                        } ATOMTYPE;
#endif

EXTERN struct {
                int numbonds;
                int ia1[MAXATOM], ia2[MAXATOM], bondorder[MAXATOM];
                } bonds;

EXTERN struct {
                int   istereo;
                int   noh;
                int   immx;
                int   minimized;
                int   modified;
                float dielc;
                float avleg;
                int   rescale;
                int   nohyd; } flags;

EXTERN struct {
                int nquery, qatom[MAXQUERY][4],qtype[MAXQUERY];
                float qxpos[MAXQUERY],qypos[MAXQUERY];
                int queryon;
                } query;

EXTERN ATOMTYPE         atom[MAXATOM];
EXTERN int              selatom[MAXATOM];
EXTERN int              selbnd[MAXSELBND][2];
EXTERN int              last_atom;
EXTERN int              natom;
EXTERN int              DrawAtoms, DrawBonds;
EXTERN long             StrScale;
EXTERN long             MaxAtomRadius;
EXTERN float            currentx,currenty,currentz;
EXTERN int              curtype;
EXTERN int              cur_label;
EXTERN int              curmetal;
EXTERN int              cur_color;
EXTERN char             Struct_Title[100];
EXTERN FILE             *pcmoutfile, *PSfile, *HPGLfile;
EXTERN char             pcwindir[80];
EXTERN int              hbond_flag;
EXTERN int              cmap[225][3];
EXTERN int              Mopac_Charges;
EXTERN int              use_external_chrg;
EXTERN int              use_gast_chrg;
EXTERN int              default_intype, default_outtype;
Revision:	6
Committed:	Thu Jun 12 21:12:19 2008 UTC (13 years, 11 months ago) by tjod
Original Path:	*trunk/smi23d/src/mengine/pcmod.h*
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;