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root/freemol/trunk/src/mengine/src/mengine.c
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# Line 66 | Line 66
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 +         "-a\tAdd hydrogen atoms; delete existing ones\n"
70           "-d\tEvaluate dipole moment\n"
71           "-x\tEvaluate XlogP\n"
72           "-i\tEvaluate vibrational data\n\n");
# Line 92 | Line 93
93      mmxfile = strdup("mmxconst.prm");
94  
95      int c;
96 <    while ((c = getopt(argc, argv, "e:o:p:c:hvdxi")) != -1) {
96 >    while ((c = getopt(argc, argv, "e:o:p:c:havdxi")) != -1) {
97        switch(c) {
98 +      case 'a':
99 +        flags = flags | DO_ADDH;
100 +        break;
101        case 'd':
102          flags = flags | DO_DIPOLE;
103          break;

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