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 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
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*/ |
42 |
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|
43 |
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#ifndef RESTRAINTS_OBJECTRESTRAINT_HPP |
73 |
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refPos_ = refPos; |
74 |
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refA_ = refA; |
75 |
|
} |
76 |
+ |
|
77 |
+ |
Vector3d getReferenceStructure(){ |
78 |
+ |
return refPos_; |
79 |
+ |
} |
80 |
+ |
|
81 |
|
|
82 |
|
void calcForce(Vector3d struc); |
83 |
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void calcForce(Vector3d struc, RotMat3x3d A); |