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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 1316 by chrisfen, Mon Jun 28 23:07:18 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 109 | Line 110 | int main(int argc, char* argv[]){
110    strcpy(shapeName, token);
111    strcat(xyzFile, "Ref.xyz");
112    strcat(shapeFile, ".shape");
112 –  strcat(shapeName, "_RB_0");
113    ofstream xfiles(xyzFile);
114    
115    //the bandwidth has a default value (default=16), so it is always given
116    bandwidth = args_info.bandwidth_arg;
117    gridwidth = bandwidth*2;
118 <  
118 >
119 >  //the tolerance has a default value (default=0.01), so it is always given
120 >  tolerance = args_info.tolerance_arg;
121 >
122    if (args_info.charmm_given) {
123      FF=CHARMM;
124      strcpy(vdwFileName, "charmm27.vdw");
# Line 300 | Line 303 | int main(int argc, char* argv[]){
303    printf("Doing SHAPE calculations and outputting results...\n");
304    //do the transforms and write to the shapes file
305    harmonize->doTransforms(sigmaGrid);
306 <  harmonize->printToShapesFile(shapeFile, 0);
306 >  harmonize->printToShapesFile(shapeFile, 0, tolerance);
307    harmonize->doTransforms(sGrid);
308 <  harmonize->printToShapesFile(shapeFile, 1);
308 >  harmonize->printToShapesFile(shapeFile, 1, tolerance);
309    harmonize->doTransforms(epsGrid);
310 <  harmonize->printToShapesFile(shapeFile, 2);
310 >  harmonize->printToShapesFile(shapeFile, 2, tolerance);
311    
312    //clean everything up
313    harmonize->~SphereHarm();  

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