# | 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 | + | quat = new double[nElements*4]; |
60 | ||
61 | // init directional values to zero | |
62 | ||
# | Line 84 | 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 106 | Line 113 | void SimState::destroyArrays( void ){ | |
113 | Amat = NULL; | |
114 | mu = NULL; | |
115 | ul = NULL; | |
116 | + | quat = NULL; |
117 | ||
118 | ||
119 | arraysAllocated = false; | |
# | Line 119 | Line 127 | void SimState::getAtomPointers( int index, | |
127 | double** the_trq, | |
128 | double** the_Amat, | |
129 | double** the_mu, | |
130 | < | double** the_ul){ |
130 | > | double** the_ul, |
131 | > | double** the_quat){ |
132 | int index3, index9; | |
133 | ||
134 | if( arraysAllocated ){ | |
# | Line 134 | Line 143 | void SimState::getAtomPointers( int index, | |
143 | *the_Amat = &(Amat[index9]); | |
144 | *the_mu = &(mu[index]); | |
145 | *the_ul = &(ul[index3]); | |
146 | + | *the_quat = &(quat[index*4]); |
147 | } | |
148 | else{ | |
149 |
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