35 |
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* |
36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
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*/ |
125 |
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* Sets this matrix to a rotation matrix by three euler angles |
126 |
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* @param phi |
127 |
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* @param theta |
128 |
< |
* @psi theta |
128 |
> |
* @param psi |
129 |
|
*/ |
130 |
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void setupRotMat(Real phi, Real theta, Real psi) { |
131 |
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Real sphi, stheta, spsi; |