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root/freemol/trunk/src/mengine/src/mengine.c

#	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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