#include <ConFileIO.h>

Public Attributes
std::optional< uint64_t >	frame_index
std::optional< double >	energy
std::optional< double >	time
std::optional< double >	timestep
std::optional< uint64_t >	neb_bead
std::optional< uint64_t >	neb_band
std::optional< std::string >	potential_type
std::vector< ConMetadataValue >	scalars
std::vector< ConMetadataText >	strings
std::optional< std::string >	raw_json
std::vector< double >	displacements
	Per-atom displacement, row-major N x 3 in Angstrom (a normal mode, a dimer direction).
std::vector< double >	spreads
	Per-atom root-mean-square spread of the position distribution about the written coordinates, row-major N x 3 in Angstrom (a ring-polymer centroid's beads, a path-integral trajectory).
std::optional< bool >	write_con_forces
	When set, this write includes or omits force sections regardless of Parameters.main_options().writeConForces or the process-wide flag.

Detailed Description

Definition at line 71 of file ConFileIO.h.

Member Data Documentation

◆ displacements

std::vector<double> eonc::io::ConFrameMetadata::displacements

Per-atom displacement, row-major N x 3 in Angstrom (a normal mode, a dimer direction).

Written as the readcon displacements section when not empty.

Definition at line 85 of file ConFileIO.h.

◆ energy

std::optional<double> eonc::io::ConFrameMetadata::energy

Definition at line 73 of file ConFileIO.h.

◆ frame_index

std::optional<uint64_t> eonc::io::ConFrameMetadata::frame_index

Definition at line 72 of file ConFileIO.h.

◆ neb_band

std::optional<uint64_t> eonc::io::ConFrameMetadata::neb_band

Definition at line 77 of file ConFileIO.h.

◆ neb_bead

std::optional<uint64_t> eonc::io::ConFrameMetadata::neb_bead

Definition at line 76 of file ConFileIO.h.

◆ potential_type

std::optional<std::string> eonc::io::ConFrameMetadata::potential_type

Definition at line 78 of file ConFileIO.h.

◆ raw_json

std::optional<std::string> eonc::io::ConFrameMetadata::raw_json

Definition at line 81 of file ConFileIO.h.

◆ scalars

std::vector<ConMetadataValue> eonc::io::ConFrameMetadata::scalars

Definition at line 79 of file ConFileIO.h.

◆ spreads

std::vector<double> eonc::io::ConFrameMetadata::spreads

Per-atom root-mean-square spread of the position distribution about the written coordinates, row-major N x 3 in Angstrom (a ring-polymer centroid's beads, a path-integral trajectory).

Written as the readcon spreads section when not empty.

Definition at line 90 of file ConFileIO.h.

◆ strings

std::vector<ConMetadataText> eonc::io::ConFrameMetadata::strings

Definition at line 80 of file ConFileIO.h.

◆ time

std::optional<double> eonc::io::ConFrameMetadata::time

Definition at line 74 of file ConFileIO.h.

◆ timestep

std::optional<double> eonc::io::ConFrameMetadata::timestep

Definition at line 75 of file ConFileIO.h.

◆ write_con_forces

std::optional<bool> eonc::io::ConFrameMetadata::write_con_forces

When set, this write includes or omits force sections regardless of Parameters.main_options().writeConForces or the process-wide flag.

Definition at line 93 of file ConFileIO.h.

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

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

Public Attributes