The atoms behind a ring's mass-weighted coordinates, for its rigid motions: sqrt(m) per atom, the Cartesian positions q is measured from (3 per atom; the reactant minimum, q = 0, for the rotational ratio), and which rotations are free. More...

#include <Tunneling.h>

Public Attributes
std::vector< double >	sqrtMasses
VectorXd	reference
std::array< bool, 3 >	rotations {{false, false, false}}
VectorXd	saddle

Detailed Description

The atoms behind a ring's mass-weighted coordinates, for its rigid motions: sqrt(m) per atom, the Cartesian positions q is measured from (3 per atom; the reactant minimum, q = 0, for the rotational ratio), and which rotations are free.

Empty masses: the rigid directions come from the reactant Hessian instead. saddle, in q, gives the classical comparison the same rotational ratio; empty leaves it out.

Definition at line 624 of file Tunneling.h.

Member Data Documentation

◆ reference

VectorXd eonc::tunneling::RingRigidBodies::reference

Definition at line 626 of file Tunneling.h.

◆ rotations

std::array<bool, 3> eonc::tunneling::RingRigidBodies::rotations {{false, false, false}}

Definition at line 627 of file Tunneling.h.

627{{false, false, false}};

◆ saddle

VectorXd eonc::tunneling::RingRigidBodies::saddle

Definition at line 628 of file Tunneling.h.

◆ sqrtMasses

std::vector<double> eonc::tunneling::RingRigidBodies::sqrtMasses

Definition at line 625 of file Tunneling.h.

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

/home/runner/work/eOn/eOn/include/eon/Tunneling.h