OOPSE/staticProps/GofR.cpp

#include <iostream>
#include <fstream>

#include <cstring>
#include <cmath>

#include "simError.h"
#include "PairCorrType.hpp"

using namespace std;

GofR::GofR( char* key1, char* key2, int theNatoms, int theNbins ):
  PairCorrType(  key1, key2, theNatoms, theNbins )
{
  int i;
  
  strcpy( corrType, "GofR" );
  
  currHist = new int[nBins];
  currGofR = new double[nBins];
  avgGofR  = new double[nBins];

  for(i=0;i<nBins;i++){
    currHist[i] = 0;
    currGofR[i] = 0.0;
    avgGofR[i]  = 0.0;
  }
    
  nFrames = 0;
}

GofR::~GofR(){

  delete[] currHist;
  delete[] currGofR;
  delete[] avgGofR;
}

void GofR::correlate( double Rij[3], double dist, 
                      double uHatI[3], double uHatJ[3] ){
  int bin;

  if( correlateMe ){
    
    bin = (int)( dist / delR );
    if( bin < nBins )currHist[bin] += 2;
    
  }
}

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

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

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

    volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
    nIdeal = volSlice * pairConstant;

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

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


void GofR::writeCorr( char* outPrefix ){

  double rValue, corrValue;
  double rLower, rUpper, volSlice;
  double nIdeal;
  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<nBins;i++){

    rValue = ( i + 0.5 ) * delR;
    corrValue = avgGofR[i] / nFrames;

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

  outStream.close();
}
Revision:	810
Committed:	Fri Oct 17 21:19:07 2003 UTC (22 years ago) by mmeineke
File size:	1884 byte(s)
Log Message:	added the staticProps directory to the build list for both configure and configure.in fixed a number of bugs in the staticProps code. gofr is now working.
#	User	Rev	Content
1	mmeineke	803	#include <iostream>
2			#include <fstream>
3
4			#include <cstring>
5			#include <cmath>
6
7	mmeineke	810	#include "simError.h"
8	mmeineke	803	#include "PairCorrType.hpp"
9
10			using namespace std;
11
12			GofR::GofR( char* key1, char* key2, int theNatoms, int theNbins ):
13			PairCorrType( key1, key2, theNatoms, theNbins )
14			{
15			int i;
16
17			strcpy( corrType, "GofR" );
18
19			currHist = new int[nBins];
20			currGofR = new double[nBins];
21			avgGofR = new double[nBins];
22
23			for(i=0;i<nBins;i++){
24			currHist[i] = 0;
25			currGofR[i] = 0.0;
26			avgGofR[i] = 0.0;
27			}
28
29			nFrames = 0;
30			}
31
32			GofR::~GofR(){
33
34			delete[] currHist;
35			delete[] currGofR;
36			delete[] avgGofR;
37			}
38
39	mmeineke	810	void GofR::correlate( double Rij[3], double dist,
40			double uHatI[3], double uHatJ[3] ){
41	mmeineke	803	int bin;
42	mmeineke	810
43	mmeineke	803	if( correlateMe ){
44
45			bin = (int)( dist / delR );
46			if( bin < nBins )currHist[bin] += 2;
47
48			}
49			}
50
51			void GofR::accumulateFrame( void ){
52			int i;
53			double rLower, rUpper, volSlice;
54	mmeineke	810	double nIdeal;
55	mmeineke	803
56			nFrames++;
57
58			for(i=0;i<nBins;i++){
59
60			rLower = i * delR;
61			rUpper = rLower + delR;
62
63	mmeineke	810	volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
64	mmeineke	803	nIdeal = volSlice * pairConstant;
65
66			currGofR[i] = currHist[i] / nIdeal;
67			currHist[i] = 0;
68
69			avgGofR[i] += currGofR[i];
70			}
71			}
72
73
74			void GofR::writeCorr( char* outPrefix ){
75
76			double rValue, corrValue;
77	mmeineke	810	double rLower, rUpper, volSlice;
78			double nIdeal;
79	mmeineke	803	int i;
80			char outName[200];
81
82			sprintf( outName,
83			"%s-%s-%s.GofR",
84			outPrefix,
85			atom1,
86			atom2 );
87			ofstream outStream( outName );
88
89			if( !outStream ){
90
91			sprintf( painCave.errMsg,
92			"Error opening \"%s\" for output.\n",
93			outName );
94			painCave.isFatal = 1;
95			simError();
96			}
97
98	mmeineke	810	outStream << "#rValue\tcorrValue\n";
99	mmeineke	803
100			for(i=0;i<nBins;i++){
101	mmeineke	810
102	mmeineke	803	rValue = ( i + 0.5 ) * delR;
103			corrValue = avgGofR[i] / nFrames;
104
105			outStream << rValue << "\t" << corrValue << "\n";
106			}
107
108			outStream.close();
109			}