eonc::neb::UniformSpring Struct Reference

Uniform spring constant for all images. More...

#include <NEBSpringForce.h>

Public Member Functions
SpringResult	compute (long i, const AtomMatrix &tangent, double distNext, double distPrev, const AtomMatrix &posDiffNext, const AtomMatrix &posDiffPrev, const std::shared_ptr< Matter > &image) const

Public Attributes
double	ksp

Detailed Description

Uniform spring constant for all images.

Definition at line 30 of file NEBSpringForce.h.

Member Function Documentation

compute()

SpringResult eonc::neb::UniformSpring::compute	(	long	i,
		const AtomMatrix &	tangent,
		double	distNext,
		double	distPrev,
		const AtomMatrix &	posDiffNext,
		const AtomMatrix &	posDiffPrev,
		const std::shared_ptr< Matter > &	image ) const

Definition at line 19 of file NEBSpringForce.cpp.

                                                                 {
  SpringResult result;
  result.forceSpringPar = ksp * (distNext - distPrev) * tangent;
  result.forceSpring = ksp * image->pbc((posDiffNext) - (posDiffPrev));
  return result;
}

Member Data Documentation

ksp

double eonc::neb::UniformSpring::ksp

Definition at line 31 of file NEBSpringForce.h.

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

• /home/runner/work/eOn/eOn/include/eon/NEBSpringForce.h
• /home/runner/work/eOn/eOn/client/NEBSpringForce.cpp