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root/group/trunk/SHAPES/shaper.cpp
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Comparing trunk/SHAPES/shaper.cpp (file contents):
Revision 1295 by gezelter, Thu Jun 24 15:31:52 2004 UTC vs.
Revision 1313 by chrisfen, Sat Jun 26 15:40:49 2004 UTC

# Line 63 | Line 63 | int main(int argc, char* argv[]){
63    double mass, rpar, eps;
64    double xyz3[3];
65    double moments[3][3];
66 +  double tolerance;
67    string fileName;  
68    char vdwFileName[2002];
69    char structureFileName[2002];
# Line 115 | Line 116 | int main(int argc, char* argv[]){
116    //the bandwidth has a default value (default=16), so it is always given
117    bandwidth = args_info.bandwidth_arg;
118    gridwidth = bandwidth*2;
119 <  
119 >
120 >  //the tolerance has a default value (default=0.01), so it is always given
121 >  tolerance = args_info.tolerance_arg;
122 >
123    if (args_info.charmm_given) {
124      FF=CHARMM;
125      strcpy(vdwFileName, "charmm27.vdw");
# Line 300 | Line 304 | int main(int argc, char* argv[]){
304    printf("Doing SHAPE calculations and outputting results...\n");
305    //do the transforms and write to the shapes file
306    harmonize->doTransforms(sigmaGrid);
307 <  harmonize->printToShapesFile(shapeFile, 0);
307 >  harmonize->printToShapesFile(shapeFile, 0, tolerance);
308    harmonize->doTransforms(sGrid);
309 <  harmonize->printToShapesFile(shapeFile, 1);
309 >  harmonize->printToShapesFile(shapeFile, 1, tolerance);
310    harmonize->doTransforms(epsGrid);
311 <  harmonize->printToShapesFile(shapeFile, 2);
311 >  harmonize->printToShapesFile(shapeFile, 2, tolerance);
312    
313    //clean everything up
314    harmonize->~SphereHarm();  

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