| 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). |
| 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 |
|
*/ |
| 67 |
|
|
| 68 |
|
RealType getPressure(); // gives the instant pressure in atm; |
| 69 |
|
|
| 70 |
< |
// gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 70 |
> |
/** \brief gives the pressure tensor in amu*fs^-2*Ang^-1 */ |
| 71 |
|
Mat3x3d getPressureTensor(); |
| 72 |
|
RealType getVolume(); // gives the volume in Ang^3 |
| 73 |
|
|
| 74 |
< |
// accumulate and return the simulation box dipole moment in C*m |
| 74 |
> |
/** \brief accumulate and return the simulation box dipole moment in C*m */ |
| 75 |
|
Vector3d getSystemDipole(); |
| 76 |
+ |
|
| 77 |
+ |
/** \brief accumulate and return the simulation box dipole moment in debye Angstroms */ |
| 78 |
+ |
Mat3x3d getSystemQuadrupole(); |
| 79 |
+ |
|
| 80 |
|
Vector3d getHeatFlux(); |
| 81 |
|
|
| 82 |
< |
/** Returns the center of the mass of the whole system.*/ |
| 82 |
> |
/** \brief Returns the center of the mass of the whole system.*/ |
| 83 |
|
Vector3d getCom(); |
| 84 |
|
|
| 85 |
< |
/** Returns the velocity of center of mass of the whole system.*/ |
| 85 |
> |
/** \brief Returns the velocity of center of mass of the whole system.*/ |
| 86 |
|
Vector3d getComVel(); |
| 87 |
|
|
| 88 |
< |
/** Returns the center of the mass and Center of Mass velocity of |
| 88 |
> |
/** \brief Returns the center of the mass and Center of Mass velocity of |
| 89 |
|
the whole system.*/ |
| 90 |
|
void getComAll(Vector3d& com,Vector3d& comVel); |
| 91 |
|
|
| 92 |
< |
/** Returns intertia tensor for the entire system and system |
| 93 |
< |
Angular Momentum.*/ |
| 94 |
< |
void getInertiaTensor(Mat3x3d &intertiaTensor,Vector3d &angularMomentum); |
| 92 |
> |
/** \brief Returns the inertia tensor and the total angular |
| 93 |
> |
momentum for for the entire system |
| 94 |
> |
* \param[out] inertiaTensor the inertia tensor |
| 95 |
> |
* \param[out] angularMomentum the angular momentum vector |
| 96 |
> |
* \ingroup surface |
| 97 |
> |
*/ |
| 98 |
> |
void getInertiaTensor(Mat3x3d &inertiaTensor,Vector3d &angularMomentum); |
| 99 |
|
|
| 100 |
< |
/** Returns system angular momentum */ |
| 100 |
> |
/** \brief Returns the Axis-aligned bounding box for the current system. |
| 101 |
> |
*/ |
| 102 |
> |
Mat3x3d getBoundingBox(); |
| 103 |
> |
|
| 104 |
> |
/** \brief Returns system angular momentum */ |
| 105 |
|
Vector3d getAngularMomentum(); |
| 106 |
|
|
| 107 |
< |
/** Returns volume of system as estimated by an ellipsoid defined |
| 107 |
> |
/** \brief Returns volume of system as estimated by an ellipsoid defined |
| 108 |
|
by the radii of gyration */ |
| 109 |
|
RealType getGyrationalVolume(); |
| 110 |
|
|
| 111 |
< |
/** Overloaded version of gyrational volume that also returns |
| 111 |
> |
/** \brief Overloaded version of gyrational volume that also returns |
| 112 |
|
det(I) so dV/dr can be calculated */ |
| 113 |
|
void getGyrationalVolume(RealType &vol, RealType &detI); |
| 114 |
|
|
