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root/freemol/trunk/src/mengine/src/pcmod.h

#	Line 4 | Line 4
4		#define False 0
5		#endif
6
7	–	/* TJO to include FILE type definition */
8	–	#include <stdio.h>
9	–
7		#include "pcmsiz.h"
8
9		/* These flags allow us to choose whether to do the extra calculations */
#	Line 18 | Line 15
15		/* Global to indicate verbose output or not */
16		EXTERN int VERBOSE;
17
21	–	#define MAXSELBND 50
22	–	#define MAXQUERY  100
23	–
18		EXTERN  int     LPTYPE;
19
20		#define radian 57.29577951308
21
28	–	#define Retype 122
29	–	EXTERN int hitcount;
30	–
22		#define         MMX             1
23		#define         MM2             2
24		#define         MM3             3
#	Line 40 | Line 31
31		#define         UNKNOWN         10
32
33		// 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
34		#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
35		#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
36
37		//  flags definitions
38		#define PI_MASK                 0
#	Line 126 | Line 79
79		int mm3_type;
80		int amber_type;
81		int mmff_type;
129	–	int charm_type;
82		int opls_type;
83		int atomnum;
132	–	int serno;
133	–	int molecule;
134	–	int residue;
135	–	int biotype;
84		double atomwt;
85		float energy;
86		int use;
139	–	int color;
140	–	int chrg_color;
87		int iat[MAXIAT];
88		int bo[MAXIAT];
89		char name[3];
#	Line 145 | Line 91
91		float formal_charge;
92		float sigma_charge;
93		float radius;
148	–	float vdw_radius;
94		long int flags;
150	–	long int substr[MAXSSCLASS];
95		} ATOMTYPE;
96		#endif
97
#	Line 156 | Line 100
100		int ia1[MAXATOM], ia2[MAXATOM], bondorder[MAXATOM];
101		} bonds;
102
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;
103
104		EXTERN ATOMTYPE         atom[MAXATOM];
177	–	EXTERN int              selatom[MAXATOM];
178	–	EXTERN int              selbnd[MAXSELBND][2];
105		EXTERN int              last_atom;
106		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;
107		EXTERN char             Struct_Title[100];
108	<	EXTERN FILE             *pcmoutfile, *PSfile, *HPGLfile;
108	>	EXTERN FILE             *pcmoutfile;
109	>	EXTERN FILE             *pcmlogfile;
110		EXTERN char             pcwindir[80];
111		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;
112		EXTERN int              default_intype, default_outtype;
113

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