eonc::neb::WeightedSpring Struct Reference

Energy-weighted spring constants (variable per segment). More...

#include <NEBSpringForce.h>

Public Member Functions
SpringResult	compute (long i, const AtomMatrix &tangent, double distNext, double distPrev) const

Public Attributes
std::vector< double >	springConstants

Detailed Description

Energy-weighted spring constants (variable per segment).

Definition at line 40 of file NEBSpringForce.h.

Member Function Documentation

compute()

SpringResult eonc::neb::WeightedSpring::compute	(	long	i,
		const AtomMatrix &	tangent,
		double	distNext,
		double	distPrev ) const

Definition at line 33 of file NEBSpringForce.cpp.

                                                                             {
  if (i < 1 || static_cast<size_t>(i) >= springConstants.size()) {
    throw std::invalid_argument(
        "WeightedSpring::compute: image index out of range");
  }
  double kspNext = springConstants[i];
  double kspPrev = springConstants[i - 1];
 
  SpringResult result;
  result.forceSpringPar =
      ((kspNext * distNext) - (kspPrev * distPrev)) * tangent;
  result.forceSpring = AtomMatrix::Zero(tangent.rows(), tangent.cols());
  return result;
}

Member Data Documentation

springConstants

std::vector<double> eonc::neb::WeightedSpring::springConstants

Definition at line 41 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