| 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 ) |
| 13 |
{ |
| 14 |
int i; |
| 15 |
|
| 16 |
strcpy( corrType, "GofR" ); |
| 17 |
|
| 18 |
for(i=0;i<N_BINS;i++){ |
| 19 |
currHist[i] = 0; |
| 20 |
currGofR[i] = 0.0; |
| 21 |
avgGofR[i] = 0.0; |
| 22 |
} |
| 23 |
|
| 24 |
nFrames = 0; |
| 25 |
} |
| 26 |
|
| 27 |
|
| 28 |
|
| 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 |
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 |
} |
