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;
#	Content
1	#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	}