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root/group/trunk/OOPSE/libmdtools/SimState.cpp
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Comparing trunk/OOPSE/libmdtools/SimState.cpp (file contents):
Revision 1136 by tim, Tue Apr 27 16:26:44 2004 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 2004 UTC

# Line 56 | 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];
59 >  quat = new double[nElements*4];
60    
61    // init directional values to zero
62    
# Line 86 | Line 85 | void SimState::createArrays (int the_nElements) {
85      ul[index3+0] = 1.0;
86      ul[index3+1] = 0.0;
87      ul[index3+2] = 0.0;
88 +
89 +    quat[i*4] = 1.0;
90 +    quat[i*4+1] = 0.0;
91 +    quat[i*4+2] = 0.0;
92 +    quat[i*4+3] = 0.0;
93 +    
94    }
95  
96    arraysAllocated = true;
# Line 100 | Line 105 | void SimState::destroyArrays( void ){
105    if(Amat != NULL) delete[] Amat;
106    if(mu   != NULL) delete[] mu;
107    if(ul   != NULL) delete[] ul;  
103 –  if(rc != NULL) delete[] rc;
104 –  if(massRatio != NULL) delete[] massRatio;
108  
109    pos  = NULL;
110    vel  = NULL;
# Line 110 | Line 113 | void SimState::destroyArrays( void ){
113    Amat = NULL;
114    mu   = NULL;
115    ul   = NULL;
116 <  rc = NULL;
114 <  massRatio = NULL;
116 >  quat = NULL;
117  
118 +
119    arraysAllocated = false;
120    nElements = 0;
121   }
# Line 124 | Line 127 | void SimState::getAtomPointers( int index,
127                                  double** the_trq,
128                                  double** the_Amat,
129                                  double** the_mu,
130 <                                double** the_ul,
131 <                                double** the_rc,
129 <                                double** the_massRatio){
130 >                                double** the_ul,
131 >                                double** the_quat){
132    int index3, index9;
133  
134    if( arraysAllocated ){
# Line 141 | Line 143 | void SimState::getAtomPointers( int index,
143      *the_Amat = &(Amat[index9]);
144      *the_mu   = &(mu[index]);
145      *the_ul   = &(ul[index3]);
146 <    *the_rc = &(rc[index3]);
145 <    *the_massRatio = &(massRatio[index]);
146 >    *the_quat = &(quat[index*4]);
147    }
148    else{
149  

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