OOPSE/props/AllCorr.cpp

#include <stdlib.h>
#include <vector>

#include "AllCorr.hpp"


AllCorr::AllCorr(){

  pairCorrs = NULL;
  haveFrames = false;
  haveLength = false;
}

AllCorr::~AllCorr(){
  int i;

  if( pairCorrs != NULL ){
    for(i=0; i<nPairs; i++)
      delete pairCorrs[i];
    delete[] pairCorrs;
  }
}

void AllCorr::setMaxLength( double theLength ){
  maxLength = theLength;
  haveLength = true;
}

void AllCorr::setFrames( SimInfo* theInfoArray, int theNframes, 
                         DumpReader* theReader ){
  int i;
  

  infoArray = theInfoArray;
  nFrames = theNframes;
  reader = theReader;
  
  nAtoms = infoArray[0].n_atoms;

  
  // allocate the first frame's atom arrays

  (infoArray[0].getConfiguration())->createArrays(infoArray[0].n_atoms);
  for (i = 0; i < infoArray[0].n_atoms; i++)
    infoArray[0].atoms[i]->setCoords();

  // read in the first frame's positions

  reader->readFrame( &(infoArray[0]), 0 );

  if( !haveLength ){
    maxLength = infoArray[0].getMaxCutoff();
    haveLength = true;    
  }

  haveFrames = true;
}

void AllCorr::setPairCorrList( vector <PairCorrList> &theList ){
  
  int i;
  char pair1[PCL_NAME_LENGTH];
  char pair2[PCL_NAME_LENGTH];
  
  if( !haveFrames ){
    sprintf( painCave.errMsg,
             "\n"
             "AllCorr Error: attempt to create the pair correlations without"
             " first setting the Frames\n" );
    painCave.isFatal = 1;
    simError();
  }
  

  theList.sort();
  
  nPairs = (int)theList.size();
  pairCorrs = new PairCorrType*[nPairs];
  
  for(i=0;i<nPairs;i++){

    theList[i].getAtom1( pair1 );
    theList[i].getAtom2( pair2 );
    
    switch( theList[i].getType() ){

    case gofr:
      pairCorrs[i] = new GofR(pair1, pair2, nAtoms);
      break;

    default:
      
      sprintf( painCave.errMsg,
               "AllCorr Error: Unrecognized pair corr type in "
               " setPairCorrList()->theList[%d]\n",
               i );
      painCave.isFatal = 1;
      simError();
      break;
    }
  }
}
  
Revision:	798
Committed:	Fri Oct 3 22:02:52 2003 UTC (22 years ago) by mmeineke
File size:	1946 byte(s)
Log Message:	changed the formating ogf the error statements in simError added a function to get the maxCutoff near completion of the staticProps code. still needs the pair loop, and the loop to allocate and read each frame.
#	Content
1	#include <stdlib.h>
2	#include <vector>
3
4	#include "AllCorr.hpp"
5
6
7	AllCorr::AllCorr(){
8
9	pairCorrs = NULL;
10	haveFrames = false;
11	haveLength = false;
12	}
13
14	AllCorr::~AllCorr(){
15	int i;
16
17	if( pairCorrs != NULL ){
18	for(i=0; i<nPairs; i++)
19	delete pairCorrs[i];
20	delete[] pairCorrs;
21	}
22	}
23
24	void AllCorr::setMaxLength( double theLength ){
25	maxLength = theLength;
26	haveLength = true;
27	}
28
29	void AllCorr::setFrames( SimInfo* theInfoArray, int theNframes,
30	DumpReader* theReader ){
31	int i;
32
33
34	infoArray = theInfoArray;
35	nFrames = theNframes;
36	reader = theReader;
37
38	nAtoms = infoArray[0].n_atoms;
39
40
41	// allocate the first frame's atom arrays
42
43	(infoArray[0].getConfiguration())->createArrays(infoArray[0].n_atoms);
44	for (i = 0; i < infoArray[0].n_atoms; i++)
45	infoArray[0].atoms[i]->setCoords();
46
47	// read in the first frame's positions
48
49	reader->readFrame( &(infoArray[0]), 0 );
50
51	if( !haveLength ){
52	maxLength = infoArray[0].getMaxCutoff();
53	haveLength = true;
54	}
55
56	haveFrames = true;
57	}
58
59	void AllCorr::setPairCorrList( vector <PairCorrList> &theList ){
60
61	int i;
62	char pair1[PCL_NAME_LENGTH];
63	char pair2[PCL_NAME_LENGTH];
64
65	if( !haveFrames ){
66	sprintf( painCave.errMsg,
67	"\n"
68	"AllCorr Error: attempt to create the pair correlations without"
69	" first setting the Frames\n" );
70	painCave.isFatal = 1;
71	simError();
72	}
73
74
75	theList.sort();
76
77	nPairs = (int)theList.size();
78	pairCorrs = new PairCorrType*[nPairs];
79
80	for(i=0;i<nPairs;i++){
81
82	theList[i].getAtom1( pair1 );
83	theList[i].getAtom2( pair2 );
84
85	switch( theList[i].getType() ){
86
87	case gofr:
88	pairCorrs[i] = new GofR(pair1, pair2, nAtoms);
89	break;
90
91	default:
92
93	sprintf( painCave.errMsg,
94	"AllCorr Error: Unrecognized pair corr type in "
95	" setPairCorrList()->theList[%d]\n",
96	i );
97	painCave.isFatal = 1;
98	simError();
99	break;
100	}
101	}
102	}
103