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root/freemol/trunk/src/mengine/src/mengine.c
Revision: 16
Committed: Mon Jun 23 21:29:26 2008 UTC (11 years, 5 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/mengine.c
File size: 3312 byte(s)
Log Message:
Add back the command line options -d -i -x for dipole moment, vibrational data and logp.  Have error.log directed to stdout.

Line File contents
1 #define EXTERN
2 #include "pcwin.h"
3 #include "pcmod.h"
4 #include "energies.h"
5 #include "substr.h"
6 #include "pot.h"
7 #include "angles.h"
8
9 #include "rings.h"
10 #include "torsions.h"
11 #include "nonbond.h"
12 #include "bonds_ff.h"
13 #include "derivs.h"
14 #include "hess.h"
15 #include "field.h"
16 #include "atom_k.h"
17 #include "cutoffs.h"
18 #include "solv.h"
19 #include "gmmx.h"
20 #include "fix.h"
21
22 #include <stdio.h>
23 #include <stdlib.h>
24 #include <unistd.h>
25 #include <string.h>
26 #include <malloc.h>
27
28 EXTERN FILE *pcmoutfile;
29
30 struct t_rotbond {
31 int nbonds, bond[200][2], bond_res[200];
32 int incl_amide, incl_alkene;
33 } rotbond;
34 struct t_minim_values {
35 int iprint, ndc, nconst;
36 float dielc;
37 } minim_values;
38
39 struct t_minim_control {
40 int type, method, field, added_const;
41 char added_path[256],added_name[256];
42 } minim_control;
43 EXTERN struct t_files {
44 int nfiles, append, batch, icurrent, ibatno;
45 } files;
46 char Savename[80];
47
48 /*
49 void initialize_pcmodel(char*);
50 void mmp22mod(int,int);
51 void pcmfin(int, int);
52 void initialize(void);
53 void mmxsub(int);
54 void check_numfile(int, char *);
55 void mac2mod(int, int);
56 void bbchk(void);
57 void type(void);
58 void initialize_gmmx(void);
59 void read_gmmxinp(char*, char*, char*, FILE*, int);
60 void run_gmmx(void);
61 void search_rings(int);
62 */
63
64
65 void usage(void) {
66 printf("\nUsage: mengine [-hvdxi] reads sdf on stdin, writes on stdout\n\n"
67 "-h\tThis help page\n"
68 "-v\tVerbose output\n"
69 "-d\tEvaluate dipole moment\n"
70 "-x\tEvaluate XlogP\n"
71 "-i\tEvaluate vibrational data\n\n");
72 }
73
74 /* ==================================================== */
75 int main(int argc, char *argv[])
76 {
77 int i;
78 char *filename = NULL;
79 char *line = NULL;
80
81 char *outfile = NULL;
82 char *mmff94file = NULL;
83 char *mmxfile = NULL;
84
85 int flags = 0;
86
87 /*
88 filename = strdup("caffeine.sdf");
89 outfile = strdup("output.sdf");
90 */
91 mmff94file = strdup("mmff94.prm");
92 mmxfile = strdup("mmxconst.prm");
93
94 int c;
95 while ((c = getopt(argc, argv, "e:o:p:c:hvdxi")) != -1) {
96 switch(c) {
97 case 'd':
98 flags = flags | DO_DIPOLE;
99 break;
100 case 'x':
101 flags = flags | DO_XLOGP;
102 break;
103 case 'i':
104 flags = flags | DO_VIBRATION;
105 break;
106 case 'v':
107 VERBOSE = 1;
108 break;
109 case 'h':
110 usage();
111 exit(-1);
112 /*
113 case 'o':
114 outfile = strdup(optarg);
115 break;
116 case 'p':
117 mmff94file = strdup(optarg);
118 break;
119 case 'c':
120 mmxfile = strdup(optarg);
121 break;
122 case 'e':
123 logfilename = strdup(optarg);
124 break;
125 */
126 case '?':
127 if (isprint (optopt))
128 fprintf (stderr, "Unknown option `-%c'.\n", optopt);
129 else
130 fprintf (stderr,
131 "Unknown option character `\\x%x'.\n",
132 optopt);
133 return 1;
134 default:
135 abort ();
136 }
137 }
138
139 pcmoutfile = stdout;
140 initialize_pcmodel(mmxfile);
141 initialize();
142 minim_values.iprint = 0; //FALSE;
143 initialize_gmmx();
144
145 read_gmmxinp(mmff94file, stdin, flags);
146
147 fclose(pcmoutfile);
148
149 free(mmff94file);
150 free(mmxfile);
151 /*
152 free(filename);
153 free(outfile);
154 */
155
156 exit(0);
157 }
158 //