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root/freemol/trunk/src/mengine/src/mengine.c
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# Line 81 | Line 81
81  
82      char *outfile = NULL;
83      char *mmff94file = NULL;
84 <    char *mmxfile = NULL;
84 >    //char *mmxfile = NULL;
85  
86      int flags = 0;
87  
# Line 90 | Line 90
90      outfile = strdup("output.sdf");
91   */
92      mmff94file = strdup("mmff94.prm");
93 <    mmxfile = strdup("mmxconst.prm");
93 > //    mmxfile = strdup("mmxconst.prm");
94  
95      int c;
96      while ((c = getopt(argc, argv, "e:o:p:c:havdxi")) != -1) {
# Line 141 | Line 141
141      }
142  
143      pcmoutfile = stdout;
144 <    initialize_pcmodel(mmxfile);
144 >    initialize_pcmodel("mmxconst");
145      initialize();
146      minim_values.iprint = 0; //FALSE;
147      initialize_gmmx();
148  
149 <    read_gmmxinp(mmff94file, stdin, flags);
149 >    read_gmmxinp("mmff94", stdin, flags);
150  
151      fclose(pcmoutfile);
152  
153      free(mmff94file);
154 <    free(mmxfile);
154 > //    free(mmxfile);
155   /*
156      free(filename);
157      free(outfile);

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