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root/group/trunk/OOPSE/libmdtools/SimState.cpp
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Comparing trunk/OOPSE/libmdtools/SimState.cpp (file contents):
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC vs.
Revision 1136 by tim, Tue Apr 27 16:26:44 2004 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstdio>
1 > #include <iostream>
2  
3 + #include <stdlib.h>
4 + #include <stdio.h>
5 +
6   #include "simError.h"
7   #include "SimState.hpp"
8  
# Line 35 | Line 37 | void SimState::createArrays (int the_nElements) {
37  
38   void SimState::createArrays (int the_nElements) {
39    int i, index3, index9;
40 <  
40 >
41    if( arraysAllocated ){
42  
43      sprintf( painCave.errMsg,
# Line 54 | Line 56 | void SimState::createArrays (int the_nElements) {
56    Amat = new double[nElements*9];
57    mu   = new double[nElements];
58    ul   = new double[nElements*3];
59 +  rc = new double[nElements*3];
60 +  massRatio = new double[nElements];
61    
62    // init directional values to zero
63    
# Line 96 | Line 100 | void SimState::destroyArrays( void ){
100    if(Amat != NULL) delete[] Amat;
101    if(mu   != NULL) delete[] mu;
102    if(ul   != NULL) delete[] ul;  
103 +  if(rc != NULL) delete[] rc;
104 +  if(massRatio != NULL) delete[] massRatio;
105  
106    pos  = NULL;
107    vel  = NULL;
# Line 104 | Line 110 | void SimState::destroyArrays( void ){
110    Amat = NULL;
111    mu   = NULL;
112    ul   = NULL;
113 +  rc = NULL;
114 +  massRatio = NULL;
115  
116    arraysAllocated = false;
117    nElements = 0;
# Line 116 | Line 124 | void SimState::getAtomPointers( int index,
124                                  double** the_trq,
125                                  double** the_Amat,
126                                  double** the_mu,
127 <                                double** the_ul ){
127 >                                double** the_ul,
128 >                                double** the_rc,
129 >                                double** the_massRatio){
130    int index3, index9;
131  
132    if( arraysAllocated ){
# Line 131 | Line 141 | void SimState::getAtomPointers( int index,
141      *the_Amat = &(Amat[index9]);
142      *the_mu   = &(mu[index]);
143      *the_ul   = &(ul[index3]);
144 +    *the_rc = &(rc[index3]);
145 +    *the_massRatio = &(massRatio[index]);
146    }
147    else{
148  

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