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66 int main( int argc, char **arg)
104 fprintf(stderr, "Reading one sample from : %s\n", GetFileFullName(&fsamples));
108 Error( "Could not open the file to read the samples");
113 fprintf(stderr, "Writing bio-info to : %s\n",fout);
117 NEW(sample,nv, double);
121 for(i=0;((!end)&&(i<nv));i++)
123 token=fscanf(fs, "%lf",&(sample[i]));
124 if ((token==EOF)||(token==0))
149 fprintf(stderr, " Wrong number of parameters.\n");
150 fprintf(stderr, " Use:\n");
151 fprintf(stderr, " cuiksample2pdb <problem_name>\n");
152 fprintf(stderr, " where:\n");
153 fprintf(stderr, " <problem_name>.pdb the prefix to define the bio-info.\n");
154 fprintf(stderr, " The extension (e.g., '.pdb') is required\n");
155 fprintf(stderr, " All the extensions managed by OpenBabel can be used\n");
156 fprintf(stderr, " The output is stored in <proble_name>_sample.pdb\n");
159 return(EXIT_SUCCESS);
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