| 6 |
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* redistribute this software in source and binary code form, provided |
| 7 |
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* that the following conditions are met: |
| 8 |
|
* |
| 9 |
< |
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
< |
* publication of scientific results based in part on use of the |
| 11 |
< |
* program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
* the article in which the program was described (Matthew |
| 13 |
< |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
< |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
< |
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
< |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
< |
* |
| 18 |
< |
* 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
* 1. Redistributions of source code must retain the above copyright |
| 10 |
|
* notice, this list of conditions and the following disclaimer. |
| 11 |
|
* |
| 12 |
< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
|
* distribution. |
| 28 |
|
* arising out of the use of or inability to use software, even if the |
| 29 |
|
* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* such damages. |
| 31 |
+ |
* |
| 32 |
+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
+ |
* research, please cite the appropriate papers when you publish your |
| 34 |
+ |
* work. Good starting points are: |
| 35 |
+ |
* |
| 36 |
+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
+ |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
+ |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
+ |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
/** |
| 55 |
|
|
| 56 |
|
#include "Vector.hpp" |
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|
|
| 58 |
< |
namespace oopse { |
| 58 |
> |
namespace OpenMD { |
| 59 |
|
|
| 60 |
|
/** |
| 61 |
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* @class Vector3 Vector3.hpp "math/Vector3.hpp" |
| 133 |
|
* @see #vector::dot |
| 134 |
|
*/ |
| 135 |
|
template<typename Real> |
| 136 |
< |
Vector3<Real> cross( const Vector3<Real>& v1, const Vector3<Real>& v2 ) { |
| 136 |
> |
inline Vector3<Real> cross( const Vector3<Real>& v1, const Vector3<Real>& v2 ) { |
| 137 |
|
Vector3<Real> result; |
| 138 |
|
|
| 139 |
|
result.x() = v1.y() * v2.z() - v1.z() * v2.y(); |
| 143 |
|
return result; |
| 144 |
|
} |
| 145 |
|
|
| 146 |
+ |
|
| 147 |
+ |
/** |
| 148 |
+ |
* Returns the linear indexing for integer vectors. Compare to |
| 149 |
+ |
* Rapaport's VLinear |
| 150 |
+ |
* |
| 151 |
+ |
* @param p first vector |
| 152 |
+ |
* @param s second vector |
| 153 |
+ |
*/ |
| 154 |
+ |
template<typename Real> |
| 155 |
+ |
inline Real Vlinear( const Vector3<Real>& p, const Vector3<Real>& s ) { |
| 156 |
+ |
return (p.z() * s.y() + p.y()) * s.x() + p.x(); |
| 157 |
+ |
} |
| 158 |
+ |
|
| 159 |
|
typedef Vector3<int> Vector3i; |
| 160 |
|
|
| 161 |
< |
typedef Vector3<double> Vector3d; |
| 161 |
> |
typedef Vector3<RealType> Vector3d; |
| 162 |
|
|
| 163 |
|
const Vector3d V3Zero(0.0 , 0.0, 0.0); |
| 164 |
|
const Vector3d V3X( 1.0, 0.0, 0.0 ) ; |
| 165 |
|
const Vector3d V3Y( 0.0, 1.0, 0.0 ) ; |
| 166 |
< |
const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; |
| 167 |
< |
|
| 166 |
> |
const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; |
| 167 |
> |
|
| 168 |
|
} |
| 169 |
|
|
| 170 |
|
#endif |
