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root/group/trunk/SHAPES/forcer.cpp
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Comparing trunk/SHAPES/forcer.cpp (file contents):
Revision 1291 by chrisfen, Wed Jun 23 20:18:48 2004 UTC vs.
Revision 1292 by chrisfen, Wed Jun 23 23:19:43 2004 UTC

# Line 6 | Line 6
6   #include "PDBReader.hpp"
7   #include "RigidBody.hpp"
8   #include "GridBuilder.hpp"
9 + #include "SphereHarm.hpp"
10  
11   #define MK_STR(s) # s
12   #define STR_DEFINE(t, s) t = MK_STR(s)
# Line 57 | Line 58 | int main(int argc, char* argv[]){
58    vector<double> sigmaGrid;
59    vector<double> epsGrid;
60    vector<double> sGrid;
61 +  SphereHarm* harmonize;
62    
63    double mass, rpar, eps;
64    double xyz3[3];
65 +  double moments[3][3];
66    string fileName;  
67    char vdwFileName[2002];
68    char structureFileName[2002];
# Line 67 | Line 70 | int main(int argc, char* argv[]){
70    char readLine[500];
71    char xyzFile[200];
72    char shapeFile[200];
73 +  char shapeName[80];
74    FILE *vdwFile, *structureFile;
75    char* ffPath_env = "VDW_PATH";
76    char* ffPath;
# Line 102 | Line 106 | int main(int argc, char* argv[]){
106    token = strtok(xyzFile, period);
107    strcpy(xyzFile, token);
108    strcpy(shapeFile, token);
109 +  strcpy(shapeName, token);
110    strcat(xyzFile, "Ref.xyz");
111    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
# Line 285 | Line 291 | int main(int argc, char* argv[]){
291      epsGrid.push_back(gb->passEps(k));
292    }
293  
294 +  //build the spherical harmonic transform object
295 +  harmonize = new SphereHarm( bandwidth );
296 +  rb->getI(moments);
297 +  harmonize->printShapesFileStart(shapeFile, shapeName, rb->getMass(),
298 +                                  moments);
299    
300 +  //do the transforms and write to the shapes file
301 +  harmonize->doTransforms(sigmaGrid);
302 +  harmonize->printToShapesFile(shapeFile, 0);
303 +  harmonize->doTransforms(sGrid);
304 +  harmonize->printToShapesFile(shapeFile, 1);
305 +  harmonize->doTransforms(epsGrid);
306 +  harmonize->printToShapesFile(shapeFile, 2);
307    
308 +  //clean everything up
309 +  harmonize->~SphereHarm();  
310   }
311  
312   int count_tokens(char *line, char *delimiters) {

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