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root/group/trunk/OOPSE/staticProps/GofRtheta.cpp
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Comparing trunk/OOPSE/staticProps/GofRtheta.cpp (file contents):
Revision 873 by mmeineke, Fri Nov 21 20:07:14 2003 UTC vs.
Revision 885 by mmeineke, Fri Dec 19 15:12:23 2003 UTC

# Line 45 | Line 45 | GofRtheta::~GofRtheta(){
45      delete[] avgGofRtheta[i];
46    }
47  
48 <  delete[] currHist;
48 >  delete[] currCosHist;
49    delete[] currGofRtheta;
50    delete[] avgGofRtheta;
51   }
52  
53   void GofRtheta::correlate( double Rij[3], double dist,
54                             double uHatI[3], double uHatJ[3] ){
55 <  int bin, binTheta, i;
55 >  int binR, binTheta, i;
56    double dot, cosTheta;
57    double halfNbins;
58    
# Line 62 | Line 62 | void GofRtheta::correlate( double Rij[3], double dist,
62        
63        dot= 0.0;
64        for(i=0;i<3;i++)
65 <        dot += rij[i] * uHatI[i];
65 >        dot += Rij[i] * uHatI[i];
66        
67        cosTheta = dot / dist;
68        
69 <      bin = (int)( dist / delR );
70 <      if( bin < nBins ){
69 >      binR = (int)( dist / delR );
70 >      if( binR < nBins ){
71          
72          halfNbins = (nBins-1) * 0.5;
73 <        binTheta = (int)( (dot * halfNbins) + halfNbins );
73 >        binTheta = (int)( (cosTheta * halfNbins) + halfNbins );
74          
75 <        currCosHist[bin][binTheta] += 1;
75 >        currCosHist[binR][binTheta] += 1;
76        }
77 +    }
78 +    else{
79 +      
80 +      sprintf( painCave.errMsg,
81 +               "GofRtheta error: atom \"%s\" does not have a "
82 +               "directional component\n",
83 +               atom1
84 +               );
85 +      painCave.isFatal = 1;
86 +      simError();
87      }    
88    }
89   }
90  
91   void GofRtheta::accumulateFrame( void ){
92 <  int i;
92 >  int i,j;
93    double rLower, rUpper, volSlice;
94    double nIdeal;
95  
# Line 95 | Line 105 | void GofRtheta::accumulateFrame( void ){
105  
106      for(j=0;j<nBins;j++){
107        
108 <      currGofRtheta[i][j] = (currCosHist[i][j] / nIdeal) * nBins;
108 >      currGofRtheta[i][j] = (currCosHist[i][j] / nIdeal);
109        currCosHist[i][j]   = 0;
110  
111        avgGofRtheta[i][j] += currGofRtheta[i][j];    
# Line 109 | Line 119 | void GofRtheta::writeCorr( char* outPrefix ){
119    double rValue, cosValue, deltaCos, corrValue;
120    double rLower, rUpper, volSlice;
121    double nIdeal;
122 <  int i;
122 >  int i, j;
123    char outName[200];
124    
125    sprintf( outName,
# Line 140 | Line 150 | void GofRtheta::writeCorr( char* outPrefix ){
150      
151        cosValue = -1 + (j * deltaCos);
152          
153 <      corrValue = avgGofRtheta[i] / nFrames;
153 >      corrValue = avgGofRtheta[i][j] / nFrames;
154        
155        outStream << rValue << "; " << cosValue << "; " << corrValue << "\n";
156      }

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