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root/group/trunk/OOPSE/props/GofR.cpp
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Comparing trunk/OOPSE/props/GofR.cpp (file contents):
Revision 758 by mmeineke, Wed Sep 10 21:28:33 2003 UTC vs.
Revision 762 by mmeineke, Fri Sep 12 20:51:29 2003 UTC

# Line 1 | Line 1
1 + #include <iostream>
2 + #include <fstream>
3 +
4   #include <cstring>
5   #include <cmath>
6  
7   #include "PairCorrType.hpp"
8  
9 + using namespace std;
10  
11   GofR::GofR( char* key1, char* key2, int theNatoms ):
12    PairCorrType(  key1, key2, theNatoms )
# Line 17 | Line 21 | GofR::GofR( char* key1, char* key2, int theNatoms ):
21      avgGofR[i]  = 0.0;
22    }
23      
24 +  nFrames = 0;
25   }
26  
27  
# Line 24 | Line 29 | void GofR::correlate( double[3] Rij, double dist,
29   void GofR::correlate( double[3] Rij, double dist,
30                        double[3] uHatI, double[3] uHatJ ){
31    int bin;
32 +
33 +  if( correlateMe ){
34 +    
35 +    bin = (int)( dist / delR );
36 +    if( bin < N_BINS )currHist[bin] += 2;
37 +    
38 +  }
39 + }
40 +
41 + void GofR::accumulateFrame( void ){
42 +  int i;
43 +  double rLower, rUpper, volSlice;
44 +  int nIdeal;
45 +
46 +  nFrames++;
47    
48 <  bin = (int)( dist / delR );
49 <  if( bin < N_BINS )currHist[bin] += 2;
48 >  for(i=0;i<N_BINS;i++){
49 >
50 >    rLower = i * delR;
51 >    rUpper = rLower + delR;
52 >
53 >    volSlice = pow( rUpper, 3.0 ) - pow( rLower, 3.0 );
54 >    nIdeal = volSlice * pairConstant;
55 >
56 >    currGofR[i] = currHist[i] / nIdeal;
57 >    currHist[i] = 0;
58 >
59 >    avgGofR[i] += currGofR[i];    
60 >  }
61   }
62 +
63 +
64 + void GofR::writeCorr( char* outPrefix ){
65 +
66 +  double rValue, corrValue;
67 +  int i;
68 +  char outName[200];
69 +  
70 +  sprintf( outName,
71 +           "%s-%s-%s.GofR",
72 +           outPrefix,
73 +           atom1,
74 +           atom2 );
75 +  ofstream outStream( outName );
76 +
77 +  if( !outStream ){
78 +
79 +    sprintf( painCave.errMsg,
80 +             "Error opening \"%s\" for output.\n",
81 +             outName );
82 +    painCave.isFatal = 1;
83 +    simError();
84 +  }
85 +
86 +  outStream << "#rValue\tcorrValue\n"
87 +
88 +  for(i=0;i<N_BINS;i++){
89 +    
90 +    rValue = ( i + 0.5 ) * delR;
91 +    corrValue = avgGofR[i] / nFrames;
92 +
93 +    outStream << rValue << "\t" << corrValue << "\n";
94 +  }
95 +
96 +  outStream.close();
97 + }

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