cartesian_force.h File Reference

#include <occ/mults/cartesian_molecule.h>
#include <occ/mults/cutoff_spline.h>
#include <occ/core/linear_algebra.h>
#include <Eigen/Geometry>
#include <vector>

Include dependency graph for cartesian_force.h:

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Classes
struct	occ::mults::CartesianForceResult
	Energy and force gradient for a single site pair. More...
struct	occ::mults::MoleculeForceResult
	Per-site forces for a molecule pair interaction. More...
struct	occ::mults::RigidBodyForceResult
	Rigid body force and torque (lever-arm only, no multipole rotation). More...
struct	occ::mults::FullRigidBodyResult
	Full rigid body result including multipole rotation contribution. More...

Namespaces
namespace	occ
namespace	occ::mults

Functions
Eigen::Vector4d	occ::mults::quaternion_gradient (const Eigen::Quaterniond &q, const Vec3 &grad_angle_axis)
	Convert angle-axis gradient to quaternion gradient.
void	occ::mults::apply_quaternion_gradient_step (Eigen::Quaterniond &q, const Vec3 &grad_angle_axis, double step)
	Apply quaternion gradient update (gradient descent step)
CartesianForceResult	occ::mults::compute_site_pair_energy_force (const CartesianSite &siteA, const CartesianSite &siteB)
	Compute energy AND force gradient for a single pair of precomputed sites.
MoleculeForceResult	occ::mults::compute_molecule_forces (const CartesianMolecule &molA, const CartesianMolecule &molB)
	Compute per-site forces for two molecules.
RigidBodyForceResult	occ::mults::aggregate_rigid_body_forces (const std::vector< Vec3 > &site_forces, const std::vector< Vec3 > &site_positions, const Vec3 &center_of_mass, const Mat3 &rotation=Mat3::Identity())
	Aggregate per-site forces into rigid body force and lever-arm torque.
FullRigidBodyResult	occ::mults::compute_molecule_forces_torques (const CartesianMolecule &molA, const CartesianMolecule &molB, double site_cutoff=0.0, int max_interaction_order=-1, const Vec3 &offset_B=Vec3::Zero(), const CutoffSpline *taper=nullptr)
	Full force/torque including multipole rotation contribution.