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NEBInitialPaths.hpp File Reference
#include "Matter.h"
#include <filesystem>
#include <memory>
#include <span>

Go to the source code of this file.

Namespaces

namespace  eonc
 RAII resource manager for the ARTn C library with global synchronization.
namespace  eonc::helpers
namespace  eonc::helpers::neb_paths

Functions

std::vector< Mattereonc::helpers::neb_paths::linearPath (const Matter &initImg, const Matter &finalImg, const size_t nimgs)
std::vector< Mattereonc::helpers::neb_paths::filePathInit (const std::vector< fs::path > &fsrcs, const Matter &refImg, const size_t nimgs)
AtomMatrix eonc::helpers::neb_paths::cubicInterpolate (const AtomMatrix &P0, const AtomMatrix &T0, const AtomMatrix &P1, const AtomMatrix &T1, double f)
 Interpolates positions using a cubic Hermite spline.
std::vector< Mattereonc::helpers::neb_paths::resamplePath (const std::vector< Matter > &densePath, size_t targetCount)
void eonc::helpers::neb_paths::resamplePathInPlace (std::span< std::shared_ptr< Matter > > path)
 In-place path reparameterization for NEB shared_ptr paths.
std::vector< fs::path > eonc::helpers::neb_paths::readFilePaths (const std::string &listFilePath)
 Reads a file where each line contains a path to another file.
MatrixXd eonc::helpers::neb_paths::getDistanceMatrix (const Matter &m)
std::vector< Mattereonc::helpers::neb_paths::idppPath (const Matter &initImg, const Matter &finalImg, const size_t nimgs, const Parameters &params, bool use_zbl)
std::vector< Mattereonc::helpers::neb_paths::idppCollectivePath (const Matter &initImg, const Matter &finalImg, size_t nimgs, const Parameters &params, bool use_zbl)
std::vector< Mattereonc::helpers::neb_paths::sidppPath (const Matter &initImg, const Matter &finalImg, size_t target_nimgs, const Parameters &params, bool use_zbl)
Matter eonc::helpers::neb_paths::interpolateImage (const Matter &A, const Matter &B, double fraction)
std::shared_ptr< Potentialeonc::helpers::neb_paths::createZBLPotential ()