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

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

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

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

  outStream.close();
}
Revision:	802
Committed:	Thu Oct 9 22:09:52 2003 UTC (21 years, 7 months ago) by mmeineke
File size:	1791 byte(s)
Log Message:	Contiuned work on staticProps. should be in a position where it will compile and run first runs.
#	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	mmeineke	802	GofR::GofR( char* key1, char* key2, int theNatoms, int theNbins ):
12			PairCorrType( key1, key2, theNatoms, theNbins )
13	mmeineke	756	{
14	mmeineke	758	int i;
15	mmeineke	756
16			strcpy( corrType, "GofR" );
17
18	mmeineke	802	currHist = new int[nBins];
19			currGofR = new double[nBins];
20			avgGofR = new double[nBins];
21
22			for(i=0;i<nBins;i++){
23	mmeineke	758	currHist[i] = 0;
24			currGofR[i] = 0.0;
25			avgGofR[i] = 0.0;
26			}
27
28	mmeineke	762	nFrames = 0;
29	mmeineke	756	}
30
31	mmeineke	802	GofR::~GofR(){
32	mmeineke	756
33	mmeineke	802	delete[] currHist;
34			delete[] currGofR;
35			delete[] avgGofR;
36			}
37	mmeineke	758
38	mmeineke	756	void GofR::correlate( double[3] Rij, double dist,
39			double[3] uHatI, double[3] uHatJ ){
40	mmeineke	758	int bin;
41	mmeineke	762
42			if( correlateMe ){
43
44			bin = (int)( dist / delR );
45	mmeineke	802	if( bin < nBins )currHist[bin] += 2;
46	mmeineke	762
47			}
48			}
49
50			void GofR::accumulateFrame( void ){
51			int i;
52			double rLower, rUpper, volSlice;
53			int nIdeal;
54
55			nFrames++;
56	mmeineke	756
57	mmeineke	802	for(i=0;i<nBins;i++){
58	mmeineke	762
59			rLower = i * delR;
60			rUpper = rLower + delR;
61
62			volSlice = pow( rUpper, 3.0 ) - pow( rLower, 3.0 );
63			nIdeal = volSlice * pairConstant;
64
65			currGofR[i] = currHist[i] / nIdeal;
66			currHist[i] = 0;
67
68			avgGofR[i] += currGofR[i];
69			}
70	mmeineke	756	}
71	mmeineke	762
72
73			void GofR::writeCorr( char* outPrefix ){
74
75			double rValue, corrValue;
76			int i;
77			char outName[200];
78
79			sprintf( outName,
80			"%s-%s-%s.GofR",
81			outPrefix,
82			atom1,
83			atom2 );
84			ofstream outStream( outName );
85
86			if( !outStream ){
87
88			sprintf( painCave.errMsg,
89			"Error opening \"%s\" for output.\n",
90			outName );
91			painCave.isFatal = 1;
92			simError();
93			}
94
95			outStream << "#rValue\tcorrValue\n"
96
97	mmeineke	802	for(i=0;i<nBins;i++){
98	mmeineke	762
99			rValue = ( i + 0.5 ) * delR;
100			corrValue = avgGofR[i] / nFrames;
101
102			outStream << rValue << "\t" << corrValue << "\n";
103			}
104
105			outStream.close();
106			}