| 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] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (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 |
|
/** |
| 88 |
|
} |
| 89 |
|
|
| 90 |
|
/** |
| 91 |
< |
* Retunrs reference of the first element of Vector3. |
| 91 |
> |
* Returns reference of the first element of Vector3. |
| 92 |
|
* @return reference of the first element of Vector3 |
| 93 |
|
*/ |
| 94 |
|
inline Real& x() { return this->data_[0];} |
| 95 |
|
|
| 96 |
|
/** |
| 97 |
< |
* Retunrs the first element of Vector3. |
| 97 |
> |
* Returns the first element of Vector3. |
| 98 |
|
* @return the first element of Vector3 |
| 99 |
|
*/ |
| 100 |
|
inline Real x() const { return this->data_[0];} |
| 101 |
|
|
| 102 |
|
/** |
| 103 |
< |
* Retunrs reference of the second element of Vector3. |
| 103 |
> |
* Returns reference of the second element of Vector3. |
| 104 |
|
* @return reference of the second element of Vector3 |
| 105 |
|
*/ |
| 106 |
|
inline Real& y() { return this->data_[1];} |
| 107 |
|
|
| 108 |
|
/** |
| 109 |
< |
* Retunrs the second element of Vector3. |
| 109 |
> |
* Returns the second element of Vector3. |
| 110 |
|
* @return c the second element of Vector3 |
| 111 |
|
*/ |
| 112 |
|
inline Real y() const { return this->data_[1];} |
| 113 |
|
|
| 114 |
|
/** |
| 115 |
< |
* Retunrs reference of the third element of Vector3. |
| 115 |
> |
* Returns reference of the third element of Vector3. |
| 116 |
|
* @return reference of the third element of Vector3 |
| 117 |
|
*/ |
| 118 |
|
inline Real& z() { return this->data_[2];} |
| 119 |
|
|
| 120 |
|
/** |
| 121 |
< |
* Retunrs the third element of Vector3. |
| 121 |
> |
* Returns the third element of Vector3. |
| 122 |
|
* @return f the third element of Vector3 |
| 123 |
|
*/ |
| 124 |
|
inline Real z() const { return this->data_[2];} |
| 130 |
|
* @param v1 first vector |
| 131 |
|
* @param v2 second vector |
| 132 |
|
* @return the cross product of v1 and v2 |
| 132 |
– |
* @see #vector::dot |
| 133 |
|
*/ |
| 134 |
|
template<typename Real> |
| 135 |
< |
Vector3<Real> cross( const Vector3<Real>& v1, const Vector3<Real>& v2 ) { |
| 135 |
> |
inline Vector3<Real> cross( const Vector3<Real>& v1, const Vector3<Real>& v2 ) { |
| 136 |
|
Vector3<Real> result; |
| 137 |
|
|
| 138 |
|
result.x() = v1.y() * v2.z() - v1.z() * v2.y(); |
| 142 |
|
return result; |
| 143 |
|
} |
| 144 |
|
|
| 145 |
+ |
|
| 146 |
+ |
/** |
| 147 |
+ |
* Returns the linear indexing for integer vectors. Compare to |
| 148 |
+ |
* Rapaport's VLinear |
| 149 |
+ |
* |
| 150 |
+ |
* @param p first vector |
| 151 |
+ |
* @param s second vector |
| 152 |
+ |
*/ |
| 153 |
+ |
template<typename Real> |
| 154 |
+ |
inline Real Vlinear( const Vector3<Real>& p, const Vector3<Real>& s ) { |
| 155 |
+ |
return (p.z() * s.y() + p.y()) * s.x() + p.x(); |
| 156 |
+ |
} |
| 157 |
+ |
|
| 158 |
|
typedef Vector3<int> Vector3i; |
| 159 |
|
|
| 160 |
|
typedef Vector3<RealType> Vector3d; |
| 162 |
|
const Vector3d V3Zero(0.0 , 0.0, 0.0); |
| 163 |
|
const Vector3d V3X( 1.0, 0.0, 0.0 ) ; |
| 164 |
|
const Vector3d V3Y( 0.0, 1.0, 0.0 ) ; |
| 165 |
< |
const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; |
| 166 |
< |
|
| 165 |
> |
const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; |
| 166 |
> |
|
| 167 |
|
} |
| 168 |
|
|
| 169 |
|
#endif |