OOPSE/props/GofR.cpp

#include <iostream>
#include <fstream>

#include <cstring>
#include <cmath>

#include "PairCorrType.hpp"

using namespace std;

GofR::GofR( char* key1, char* key2, int theNatoms ):
  PairCorrType(  key1, key2, theNatoms )
{
  int i;
  
  strcpy( corrType, "GofR" );
  
  for(i=0;i<N_BINS;i++){
    currHist[i] = 0;
    currGofR[i] = 0.0;
    avgGofR[i]  = 0.0;
  }
    
  nFrames = 0;
}


void GofR::correlate( double[3] Rij, double dist, 
                      double[3] uHatI, double[3] uHatJ ){
  int bin;
 
  if( correlateMe ){
    
    bin = (int)( dist / delR );
    if( bin < N_BINS )currHist[bin] += 2;
    
  }
}

void GofR::accumulateFrame( void ){
  int i;
  double rLower, rUpper, volSlice;
  int nIdeal;

  nFrames++;
  
  for(i=0;i<N_BINS;i++){

    rLower = i * delR;
    rUpper = rLower + delR;

    volSlice = pow( rUpper, 3.0 ) - pow( rLower, 3.0 );
    nIdeal = volSlice * pairConstant;

    currGofR[i] = currHist[i] / nIdeal;
    currHist[i] = 0;

    avgGofR[i] += currGofR[i];    
  }
}


void GofR::writeCorr( char* outPrefix ){

  double rValue, corrValue;
  int i;
  char outName[200];
  
  sprintf( outName,
           "%s-%s-%s.GofR",
           outPrefix,
           atom1,
           atom2 );
  ofstream outStream( outName );

  if( !outStream ){

    sprintf( painCave.errMsg,
             "Error opening \"%s\" for output.\n",
             outName );
    painCave.isFatal = 1;
    simError();
  }

  outStream << "#rValue\tcorrValue\n"

  for(i=0;i<N_BINS;i++){
    
    rValue = ( i + 0.5 ) * delR;
    corrValue = avgGofR[i] / nFrames;

    outStream << rValue << "\t" << corrValue << "\n";
  }

  outStream.close();
}
Revision:	762
Committed:	Fri Sep 12 20:51:29 2003 UTC (21 years ago) by mmeineke
File size:	1598 byte(s)
Log Message:	added AllCorr. It eill still need some work
#	User	Rev	Content
1	mmeineke	762	#include <iostream>
2			#include <fstream>
3
4	mmeineke	756	#include <cstring>
5			#include <cmath>
6
7			#include "PairCorrType.hpp"
8
9	mmeineke	762	using namespace std;
10	mmeineke	756
11			GofR::GofR( char* key1, char* key2, int theNatoms ):
12			PairCorrType( key1, key2, theNatoms )
13			{
14	mmeineke	758	int i;
15	mmeineke	756
16			strcpy( corrType, "GofR" );
17
18	mmeineke	758	for(i=0;i<N_BINS;i++){
19			currHist[i] = 0;
20			currGofR[i] = 0.0;
21			avgGofR[i] = 0.0;
22			}
23
24	mmeineke	762	nFrames = 0;
25	mmeineke	756	}
26
27
28	mmeineke	758
29	mmeineke	756	void GofR::correlate( double[3] Rij, double dist,
30			double[3] uHatI, double[3] uHatJ ){
31	mmeineke	758	int bin;
32	mmeineke	762
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	mmeineke	756
48	mmeineke	762	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	mmeineke	756	}
62	mmeineke	762
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			}