The proto-Nucleic-Acid Builder (pNAB)
Public Member Functions | Public Attributes | List of all members
PNAB::ConformerData Struct Reference

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
cdThe 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: