OOPSE/staticProps/GofRtheta.cpp

#include <iostream>
#include <fstream>

#include <cstring>
#include <cmath>

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

using namespace std;

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

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

GofRtheta::~GofRtheta(){

  delete[] currHist;
  delete[] currGofRtheta;
  delete[] avgGofRtheta;
}

void GofRtheta::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 GofRtheta::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;

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

    avgGofRtheta[i] += currGofRtheta[i];    
  }
}


void GofRtheta::writeCorr( char* outPrefix ){

  double rValue, corrValue;
  double rLower, rUpper, volSlice;
  double nIdeal;
  int i;
  char outName[200];
  
  sprintf( outName,
           "%s-%s-%s.GofRtheta",
           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 = avgGofRtheta[i] / nFrames;

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

  outStream.close();
}
Revision:	811
Committed:	Tue Oct 21 19:33:19 2003 UTC (20 years, 8 months ago) by mmeineke
File size:	1979 byte(s)
Log Message:	added useInitTime to the BASS syntax. * useInitTime = false: sets the origin time to 0.0 regardless of the time stamp in the .init file * default=> useInitTime = true;
#	User	Rev	Content
1	mmeineke	811	#include <iostream>
2			#include <fstream>
3
4			#include <cstring>
5			#include <cmath>
6
7			#include "simError.h"
8			#include "PairCorrType.hpp"
9
10			using namespace std;
11
12			GofRtheta::GofRtheta( char* key1, char* key2, int theNatoms, int theNbins ):
13			PairCorrType( key1, key2, theNatoms, theNbins )
14			{
15			int i;
16
17			strcpy( corrType, "GofRtheta" );
18
19			currHist = new int[nBins];
20			currGofRtheta = new double[nBins];
21			avgGofRtheta = new double[nBins];
22
23			for(i=0;i<nBins;i++){
24			currHist[i] = 0;
25			currGofRtheta[i] = 0.0;
26			avgGofRtheta[i] = 0.0;
27			}
28
29			nFrames = 0;
30			}
31
32			GofRtheta::~GofRtheta(){
33
34			delete[] currHist;
35			delete[] currGofRtheta;
36			delete[] avgGofRtheta;
37			}
38
39			void GofRtheta::correlate( double Rij[3], double dist,
40			double uHatI[3], double uHatJ[3] ){
41			int bin;
42
43			if( correlateMe ){
44
45			bin = (int)( dist / delR );
46			if( bin < nBins )currHist[bin] += 2;
47
48			}
49			}
50
51			void GofRtheta::accumulateFrame( void ){
52			int i;
53			double rLower, rUpper, volSlice;
54			double nIdeal;
55
56			nFrames++;
57
58			for(i=0;i<nBins;i++){
59
60			rLower = i * delR;
61			rUpper = rLower + delR;
62
63			volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
64			nIdeal = volSlice * pairConstant;
65
66			currGofRtheta[i] = currHist[i] / nIdeal;
67			currHist[i] = 0;
68
69			avgGofRtheta[i] += currGofRtheta[i];
70			}
71			}
72
73
74			void GofRtheta::writeCorr( char* outPrefix ){
75
76			double rValue, corrValue;
77			double rLower, rUpper, volSlice;
78			double nIdeal;
79			int i;
80			char outName[200];
81
82			sprintf( outName,
83			"%s-%s-%s.GofRtheta",
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			outStream << "#rValue\tcorrValue\n";
99
100			for(i=0;i<nBins;i++){
101
102			rValue = ( i + 0.5 ) * delR;
103			corrValue = avgGofRtheta[i] / nFrames;
104
105			outStream << rValue << "\t" << corrValue << "\n";
106			}
107
108			outStream.close();
109			}