ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::PSF::Atom Struct Reference

#include <PSF.h>

List of all members.

Public Member Functions

 Atom ()
 Atom (int a, std::string b, int c, std::string d, std::string e, std::string f, Real g, Real h, unsigned int i)

Public Attributes

int number
std::string seg_id
int residue_sequence
std::string residue_name
std::string atom_name
std::string atom_type
Real charge
Real mass
unsigned int identity

Detailed Description

This class holds data for a basic .psf atom. The data stored includes: atom number, segment identifier, residue sequence, residue name, atom name, atom2 name, charge and mass.

Constructor & Destructor Documentation

ProtoMol::PSF::Atom::Atom (   )  [inline]
 

ProtoMol::PSF::Atom::Atom (  int  a,
std::string  b,
int  c,
std::string  d,
std::string  e,
std::string  f,
Real  g,
Real  h,
unsigned int  i
)  [inline]
 

Member Data Documentation

std::string ProtoMol::PSF::Atom::atom_name
 

atom name

std::string ProtoMol::PSF::Atom::atom_type
 

atom type

Real ProtoMol::PSF::Atom::charge
 

charge [e]

unsigned int ProtoMol::PSF::Atom::identity
 

atom's identity (for iSGMD)

Real ProtoMol::PSF::Atom::mass
 

mass [amu]

int ProtoMol::PSF::Atom::number
 

atom number

std::string ProtoMol::PSF::Atom::residue_name
 

residue name

int ProtoMol::PSF::Atom::residue_sequence
 

residue sequence

std::string ProtoMol::PSF::Atom::seg_id
 

segment identifier

The documentation for this struct was generated from the following file: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.