Class to contain important information for an individual conformer. More...

#include <Containers.h>

Public Member Functions
bool	operator< (const ConformerData &cd) const
	Used for simple sorting based on total energy of the conformer. More...

Public Attributes
OpenBabel::OBMol	molecule
	The openbabel OBMol object for the conformer. More...

double *	monomer_coord
	Pointer to array containing coordinates of a single monomer. More...

double	distance
	distance between interconnects in Backbone for adjacent BaseUnit More...

double	bondE
	Energy of newly formed bonds in the backbone divided by the length of the strand -1. More...

double	angleE
	Energy of newly formed angles in the backbone divided by the length of the strand -1. More...

double	torsionE
	Energy of all rotatable torsions divided by the length of the strand. More...

double	VDWE
	Total van Der Wals Energy divided by the length of the strand. More...

double	total_energy
	Total energy of the conformation divided by divided by the length of the strand. More...

double	rmsd
	Root-mean square distance relative to lowest energy conformer. More...

std::size_t	index
	The index of the conformer. More...

bool	accepted
	Is the energy of the conformer less than the thresholds. More...

std::vector< double >	dihedral_angles
	The values of the rotatable dihedral angles in the conformer in degrees. More...

Detailed Description

Class to contain important information for an individual conformer.

It includes detailed information about the energy components important for distinguishing between different conformers. It also includes the value of the RMSD relative to the best candidate. If the conformer satisfies the distance and energy thresholds, then it is saved. It also contains the openbabel OBMol object for the accepted candidates

See also: Chain::generateConformerData; ConformationSearch::reportData; RuntimeParameters::energy_filter; RuntimeParameters::max_distance

Member Function Documentation

◆ operator<()

bool PNAB::ConformerData::operator< ( const ConformerData & cd ) const

inline

Used for simple sorting based on total energy of the conformer.

Parameters

cd	The ConformerData element to compare current element to

Returns: True if the other ConformerData has greater total energy, false otherwise

Member Data Documentation

◆ accepted

bool PNAB::ConformerData::accepted

Is the energy of the conformer less than the thresholds.

◆ angleE

double PNAB::ConformerData::angleE

Energy of newly formed angles in the backbone divided by the length of the strand -1.

◆ bondE

double PNAB::ConformerData::bondE

Energy of newly formed bonds in the backbone divided by the length of the strand -1.

◆ dihedral_angles

std::vector<double> PNAB::ConformerData::dihedral_angles

The values of the rotatable dihedral angles in the conformer in degrees.

◆ distance

double PNAB::ConformerData::distance

distance between interconnects in Backbone for adjacent BaseUnit

◆ index

std::size_t PNAB::ConformerData::index

The index of the conformer.

◆ molecule

OpenBabel::OBMol PNAB::ConformerData::molecule

The openbabel OBMol object for the conformer.

◆ monomer_coord

double* PNAB::ConformerData::monomer_coord

Pointer to array containing coordinates of a single monomer.

◆ rmsd

double PNAB::ConformerData::rmsd

Root-mean square distance relative to lowest energy conformer.

◆ torsionE

double PNAB::ConformerData::torsionE

Energy of all rotatable torsions divided by the length of the strand.

◆ total_energy

double PNAB::ConformerData::total_energy

Total energy of the conformation divided by divided by the length of the strand.

◆ VDWE

double PNAB::ConformerData::VDWE

Total van Der Wals Energy divided by the length of the strand.

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

Containers.h

Public Member Functions

Public Attributes