[ViewVC] Diff of: group/trunk/OOPSE/props/GofR.cpp

Comparing trunk/OOPSE/props/GofR.cpp (file contents):
Revision 801 by mmeineke, Fri Sep 12 20:51:29 2003 UTC vs.
Revision 802 by mmeineke, Thu Oct 9 22:09:52 2003 UTC

#	Line 8 \| Line 8 \| using namespace std;
8
9		using namespace std;
10
11	<	GofR::GofR( char* key1, char* key2, int theNatoms ):
12	<	PairCorrType( key1, key2, theNatoms )
11	>	GofR::GofR( char* key1, char* key2, int theNatoms, int theNbins ):
12	>	PairCorrType( key1, key2, theNatoms, theNbins )
13		{
14		int i;
15
16		strcpy( corrType, "GofR" );
17
18	<	for(i=0;i<N_BINS;i++){
18	>	currHist = new int[nBins];
19	>	currGofR = new double[nBins];
20	>	avgGofR = new double[nBins];
21	>
22	>	for(i=0;i<nBins;i++){
23		currHist[i] = 0;
24		currGofR[i] = 0.0;
25		avgGofR[i] = 0.0;
#	Line 24 \| Line 28 \| *GofR::GofR( char key1, char* key2, int theNatoms ):**
28		nFrames = 0;
29		}
30
31	+	GofR::~GofR(){
32
33	+	delete[] currHist;
34	+	delete[] currGofR;
35	+	delete[] avgGofR;
36	+	}
37
38		void GofR::correlate( double[3] Rij, double dist,
39		double[3] uHatI, double[3] uHatJ ){
#	Line 33 \| Line 42 \| void GofR::correlate( double[3] Rij, double dist,
42		if( correlateMe ){
43
44		bin = (int)( dist / delR );
45	<	if( bin < N_BINS )currHist[bin] += 2;
45	>	if( bin < nBins )currHist[bin] += 2;
46
47		}
48		}
#	Line 45 \| Line 54 \| void GofR::accumulateFrame( void ){
54
55		nFrames++;
56
57	<	for(i=0;i<N_BINS;i++){
57	>	for(i=0;i<nBins;i++){
58
59		rLower = i * delR;
60		rUpper = rLower + delR;
#	Line 85 \| Line 94 \| *void GofR::writeCorr( char outPrefix ){**
94
95		outStream << "#rValue\tcorrValue\n"
96
97	<	for(i=0;i<N_BINS;i++){
97	>	for(i=0;i<nBins;i++){
98
99		rValue = ( i + 0.5 ) * delR;
100		corrValue = avgGofR[i] / nFrames;

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