occ::mults::PairHessianResult Struct Reference

Result of Hessian computation for a pair of rigid bodies. More...

#include <cartesian_hessian.h>

Public Member Functions
Mat	pack_full_hessian () const
	Pack the Hessian into a 12x12 matrix (6 DOF per molecule) Order: [pos_A, rot_A, pos_B, rot_B].
Mat6	pack_position_hessian () const
	Pack only the position-position Hessian (6x6) Order: [pos_A, pos_B].

Public Attributes
double	energy = 0.0
Vec3	force_A = Vec3::Zero()
Vec3	force_B = Vec3::Zero()
Vec3	grad_angle_axis_A = Vec3::Zero()
Vec3	grad_angle_axis_B = Vec3::Zero()
Mat3	H_posA_posA = Mat3::Zero()
Mat3	H_posA_posB = Mat3::Zero()
Mat3	H_posB_posB = Mat3::Zero()
Mat3	H_posA_rotA = Mat3::Zero()
Mat3	H_posA_rotB = Mat3::Zero()
Mat3	H_posB_rotA = Mat3::Zero()
Mat3	H_posB_rotB = Mat3::Zero()
Mat3	H_rotA_rotA = Mat3::Zero()
Mat3	H_rotA_rotB = Mat3::Zero()
Mat3	H_rotB_rotB = Mat3::Zero()

Detailed Description

Result of Hessian computation for a pair of rigid bodies.

The Hessian is organized in blocks:

• Position-Position: 3x3 for each (molecule_i, molecule_j)
• Position-Rotation: 3x3 for each (position_i, rotation_j)
• Rotation-Position: 3x3 for each (rotation_i, position_j)
• Rotation-Rotation: 3x3 for each (rotation_i, rotation_j)

Member Function Documentation

pack_full_hessian()

Mat occ::mults::PairHessianResult::pack_full_hessian

(

)

const

Pack the Hessian into a 12x12 matrix (6 DOF per molecule) Order: [pos_A, rot_A, pos_B, rot_B].

pack_position_hessian()

Mat6 occ::mults::PairHessianResult::pack_position_hessian

(

)

const

Pack only the position-position Hessian (6x6) Order: [pos_A, pos_B].

Member Data Documentation

energy

double occ::mults::PairHessianResult::energy = 0.0

force_A

Vec3 occ::mults::PairHessianResult::force_A = Vec3::Zero()

force_B

Vec3 occ::mults::PairHessianResult::force_B = Vec3::Zero()

grad_angle_axis_A

Vec3 occ::mults::PairHessianResult::grad_angle_axis_A = Vec3::Zero()

grad_angle_axis_B

Vec3 occ::mults::PairHessianResult::grad_angle_axis_B = Vec3::Zero()

H_posA_posA

Mat3 occ::mults::PairHessianResult::H_posA_posA = Mat3::Zero()

H_posA_posB

Mat3 occ::mults::PairHessianResult::H_posA_posB = Mat3::Zero()

H_posA_rotA

Mat3 occ::mults::PairHessianResult::H_posA_rotA = Mat3::Zero()

H_posA_rotB

Mat3 occ::mults::PairHessianResult::H_posA_rotB = Mat3::Zero()

H_posB_posB

Mat3 occ::mults::PairHessianResult::H_posB_posB = Mat3::Zero()

H_posB_rotA

Mat3 occ::mults::PairHessianResult::H_posB_rotA = Mat3::Zero()

H_posB_rotB

Mat3 occ::mults::PairHessianResult::H_posB_rotB = Mat3::Zero()

H_rotA_rotA

Mat3 occ::mults::PairHessianResult::H_rotA_rotA = Mat3::Zero()

H_rotA_rotB

Mat3 occ::mults::PairHessianResult::H_rotA_rotB = Mat3::Zero()

H_rotB_rotB

Mat3 occ::mults::PairHessianResult::H_rotB_rotB = Mat3::Zero()

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/mults/cartesian_hessian.h