ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/freemol/trunk/src/mengine/src/mengine.c
(Generate patch)
# Line 1 | Line 1
1 + /* NOTICE: this source code file has been modified for use with FreeMOL */
2   #define EXTERN
3   #include "pcwin.h"
4   #include "pcmod.h"
# Line 23 | Line 24
24   #include <stdlib.h>
25   #include <unistd.h>
26   #include <string.h>
27 < #include <malloc.h>
27 > //#include <malloc.h>
28  
29   EXTERN FILE *pcmoutfile;
30  
# Line 81 | Line 82
82  
83      char *outfile = NULL;
84      char *mmff94file = NULL;
85 <    char *mmxfile = NULL;
85 >    //char *mmxfile = NULL;
86  
87      int flags = 0;
88  
# Line 90 | Line 91
91      outfile = strdup("output.sdf");
92   */
93      mmff94file = strdup("mmff94.prm");
94 <    mmxfile = strdup("mmxconst.prm");
94 > //    mmxfile = strdup("mmxconst.prm");
95  
96      int c;
97      while ((c = getopt(argc, argv, "e:o:p:c:havdxi")) != -1) {
# Line 141 | Line 142
142      }
143  
144      pcmoutfile = stdout;
145 <    initialize_pcmodel(mmxfile);
145 >    initialize_pcmodel("mmxconst");
146      initialize();
147      minim_values.iprint = 0; //FALSE;
148      initialize_gmmx();
149  
150 <    read_gmmxinp(mmff94file, stdin, flags);
150 >    read_gmmxinp("mmff94", stdin, flags);
151  
152      fclose(pcmoutfile);
153  
154      free(mmff94file);
155 <    free(mmxfile);
155 > //    free(mmxfile);
156   /*
157      free(filename);
158      free(outfile);

Diff Legend

Removed lines
+ Added lines
< Changed lines
> Changed lines