OOPSE/staticProps/PairCorrType.cpp

#include <iostream>
#include <cstdlib>
#include <cstring>
#include <math.h>

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


PairCorrType::PairCorrType( char* key1, char* key2, int theNatoms, 
                            int theNbins ){
  
  nBins = theNbins;
  
  strcpy( atom1, key1 );
  strcpy( atom2, key2 );

  isSelfSelf = false;
  if( !strcmp( atom1, atom2 ) ) isSelfSelf = true;

  strcpy( corrType, "Donkey" );

  nAtoms = theNatoms;

  isAtom1 = new bool[nAtoms];
  isAtom2 = new bool[nAtoms];

  jArray = NULL;

  correlateMe = false;
  isInitialized = false;

}

PairCorrType::~PairCorrType(){
  
  delete[] isAtom1;
  delete[] isAtom2;

}

void PairCorrType::initCorr( double theLengthScale, atomName* theNames ){
  int i;
  
  lengthScale = theLengthScale;
  delR = lengthScale / nBins;
  
  nAtoms1 = 0;
  nAtoms2 = 0;

  for( i=0; i<nAtoms; i++){

    isAtom1[i] = !strcmp( atom1, theNames[i].name );
    if( isAtom1[i] ) nAtoms1++;
    isAtom2[i] = !strcmp( atom2, theNames[i].name );
    if( isAtom2[i] ) nAtoms2++;
  }

  if( !strcmp( atom1, "_ALL_" ) ){
    for(i=0;i<nAtoms;i++)isAtom1[i] = true;
    nAtoms1 = nAtoms;
  }

  if( !strcmp( atom2, "_ALL_" ) ){
    for(i=0;i<nAtoms;i++)isAtom2[i] = true;
    nAtoms2 = nAtoms;
  }

  if(!nAtoms1){
    sprintf( painCave.errMsg,
             "\n"
             "Atom \"%s\" was not found in the dump file by pair corelation:\n"
             "        %s < %s - %s >\n",
             atom1,
             corrType,
             atom1,
             atom2 );
    painCave.isFatal = 1;
    simError();
  }

  if(!nAtoms2){
    sprintf( painCave.errMsg,
             "\n"
             "Atom \"%s\" was not found in the dump file by pair corelation:\n"
             "        %s < %s - %s >\n",
             atom2,
             corrType,
             atom1,
             atom2 );
    painCave.isFatal = 1;
    simError();
  }

  isInitialized = true;
}

void PairCorrType::setFrameVolume( double theVolume ){
  
  volume = theVolume;
  
  if( isSelfSelf ) pairDensity = nAtoms1 * (nAtoms1 - 1) / volume;
  else  pairDensity = nAtoms1 * nAtoms2 / volume;

  pairConstant = ( 4.0 * M_PI * pairDensity ) / 3.0;
  
}

bool PairCorrType::matchI( int i ){
  
  if( !isInitialized ){
    sprintf( painCave.errMsg,
             "Attempt to MatchI in <%s of %s - %s> before identity arrays"
             " were initialized.\n",
             corrType,
             atom1,
             atom2 );
    painCave.isFatal = 1;
    simError();
  }

  identI = -1;

  if( isAtom1[i] ){
    
    correlateMe = true;
    identI = IS_A;
    jArray = isAtom2;
    return true;
  }
  
  if( isAtom2[i] ){
    
    correlateMe = true;
    identI = IS_B;
    jArray = isAtom1;
    return true;
  }

  correlateMe = false;
  jArray = NULL;
  return false;
}

bool PairCorrType::matchJ( int j ){

  if( !isInitialized ){
    sprintf( painCave.errMsg,
             "Attempt to MatchJ in <%s of %s - %s> before identity arrays"
             " were initialized.\n",
             corrType,
             atom1,
             atom2 );
    painCave.isFatal = 1;
    simError();
  }

  if( correlateMe ){
    
    if( jArray[j] ) return true;
  }

  correlateMe = false;
  jArray = NULL;
  return false;

}
Revision:	810
Committed:	Fri Oct 17 21:19:07 2003 UTC (20 years, 9 months ago) by mmeineke
File size:	3043 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 <cstdlib>
3			#include <cstring>
4	mmeineke	810	#include <math.h>
5	mmeineke	803
6			#include "simError.h"
7			#include "PairCorrType.hpp"
8
9
10			PairCorrType::PairCorrType( char* key1, char* key2, int theNatoms,
11			int theNbins ){
12
13			nBins = theNbins;
14
15			strcpy( atom1, key1 );
16			strcpy( atom2, key2 );
17
18			isSelfSelf = false;
19			if( !strcmp( atom1, atom2 ) ) isSelfSelf = true;
20
21			strcpy( corrType, "Donkey" );
22
23			nAtoms = theNatoms;
24
25			isAtom1 = new bool[nAtoms];
26			isAtom2 = new bool[nAtoms];
27
28			jArray = NULL;
29
30			correlateMe = false;
31			isInitialized = false;
32
33			}
34
35			PairCorrType::~PairCorrType(){
36
37			delete[] isAtom1;
38			delete[] isAtom2;
39
40			}
41
42			void PairCorrType::initCorr( double theLengthScale, atomName* theNames ){
43			int i;
44
45			lengthScale = theLengthScale;
46			delR = lengthScale / nBins;
47
48			nAtoms1 = 0;
49			nAtoms2 = 0;
50
51			for( i=0; i<nAtoms; i++){
52
53			isAtom1[i] = !strcmp( atom1, theNames[i].name );
54			if( isAtom1[i] ) nAtoms1++;
55			isAtom2[i] = !strcmp( atom2, theNames[i].name );
56			if( isAtom2[i] ) nAtoms2++;
57			}
58
59			if( !strcmp( atom1, "_ALL_" ) ){
60			for(i=0;i<nAtoms;i++)isAtom1[i] = true;
61			nAtoms1 = nAtoms;
62			}
63
64			if( !strcmp( atom2, "_ALL_" ) ){
65			for(i=0;i<nAtoms;i++)isAtom2[i] = true;
66			nAtoms2 = nAtoms;
67			}
68
69			if(!nAtoms1){
70			sprintf( painCave.errMsg,
71			"\n"
72			"Atom \"%s\" was not found in the dump file by pair corelation:\n"
73			" %s < %s - %s >\n",
74			atom1,
75			corrType,
76			atom1,
77			atom2 );
78			painCave.isFatal = 1;
79			simError();
80			}
81
82			if(!nAtoms2){
83			sprintf( painCave.errMsg,
84			"\n"
85			"Atom \"%s\" was not found in the dump file by pair corelation:\n"
86			" %s < %s - %s >\n",
87			atom2,
88			corrType,
89			atom1,
90			atom2 );
91			painCave.isFatal = 1;
92			simError();
93			}
94
95			isInitialized = true;
96			}
97
98			void PairCorrType::setFrameVolume( double theVolume ){
99
100			volume = theVolume;
101
102			if( isSelfSelf ) pairDensity = nAtoms1 * (nAtoms1 - 1) / volume;
103			else pairDensity = nAtoms1 * nAtoms2 / volume;
104
105	mmeineke	810	pairConstant = ( 4.0 * M_PI * pairDensity ) / 3.0;
106	mmeineke	803
107			}
108
109			bool PairCorrType::matchI( int i ){
110
111			if( !isInitialized ){
112			sprintf( painCave.errMsg,
113			"Attempt to MatchI in <%s of %s - %s> before identity arrays"
114			" were initialized.\n",
115			corrType,
116			atom1,
117			atom2 );
118			painCave.isFatal = 1;
119			simError();
120			}
121
122			identI = -1;
123
124			if( isAtom1[i] ){
125
126			correlateMe = true;
127			identI = IS_A;
128			jArray = isAtom2;
129			return true;
130			}
131
132			if( isAtom2[i] ){
133
134			correlateMe = true;
135			identI = IS_B;
136			jArray = isAtom1;
137			return true;
138			}
139
140			correlateMe = false;
141			jArray = NULL;
142			return false;
143			}
144
145			bool PairCorrType::matchJ( int j ){
146
147			if( !isInitialized ){
148			sprintf( painCave.errMsg,
149			"Attempt to MatchJ in <%s of %s - %s> before identity arrays"
150			" were initialized.\n",
151			corrType,
152			atom1,
153			atom2 );
154			painCave.isFatal = 1;
155			simError();
156			}
157
158			if( correlateMe ){
159
160			if( jArray[j] ) return true;
161			}
162
163			correlateMe = false;
164			jArray = NULL;
165			return false;
166
167			}