MobileAtoms.cpp File Reference

#include "eon/MobileAtoms.h"
#include <cctype>
#include <string>
#include <unordered_set>
#include <vector>

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Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.

Functions
bool	eonc::atomListMeansAll (const std::string &atomList)
	Whether atomList means "every free atom" (empty, "all", case-insensitive).
VectorXi	eonc::freeAtomIndices (const Matter *matter)
	Free (unfixed) atom indices in ascending order.
VectorXi	eonc::resolveMobileAtoms (const Matter *matter, const std::string &atomList)
	PHVA-class mobile set for FD Hessian and matrix-free Krylov (Lanczos / Davidson).
VectorXi	eonc::resolveMobileAtoms (const Matter *matter, const VectorXi &candidates)
	Explicit candidate indices, intersected with free flags (order preserved, duplicates dropped).
VectorXd	eonc::packMobileRows (const AtomMatrix &full, const VectorXi &mobile)
	Pack full (n_atoms,3) rows of mobile atoms into a 3*n_mobile vector.
void	eonc::unpackMobileRows (const VectorXd &packed, const VectorXi &mobile, AtomMatrix &full)
	Write a 3*n_mobile vector into full AtomMatrix rows (other rows unchanged).
VectorXd	eonc::mobileForces (Matter *matter, const VectorXi &mobile)
	Force components on mobile atoms after Matter has a valid force cache (calls getForces under the hood if needed via the non-const Matter API).