MolSys::molecule Class Reference

#include <cartesius.h>

List of all members.

Public Methods

 molecule (void)
 ~molecule (void)
double MolecularWeight (void)
point * CenterOfMass (void)
void WriteXML (char *fileout)
void WriteVRML (void)
void ReadOldData (void)
void ReadBF (void)
void ReadECF (char *filein)
void ReadBFSCF (char *filein)
void ReadMolCryst (void)
void TenInCalc (void)
void RotateMol (double U[3][3], point *pCenter)
void UnMatForm (char *filename)
void usage (void)
void WriteMol (void)

Public Attributes

double TenIn [3][3]
double TenInDiag [3][3]
double TenInEigVec [3][3]

Private Attributes

composition Composition
geometry Geometry
molgraph MolGraph
structure Structure

Constructor & Destructor Documentation

MolSys::molecule::molecule( void  ) 
 

MolSys::molecule::~molecule( void  ) 
 

Member Function Documentation

double MolSys::molecule::MolecularWeight( void  ) 
 

point * MolSys::molecule::CenterOfMass( void  ) 
 

void MolSys::molecule::WriteXML( char *   fileout) 
 

void MolSys::molecule::WriteVRML( void  ) 
 

void MolSys::molecule::ReadOldData( void  ) 
 

void MolSys::molecule::ReadBF( void  ) 
 

void MolSys::molecule::ReadECF( char *   filein) 
 

void MolSys::molecule::ReadBFSCF( char *   filein) 
 

void MolSys::molecule::ReadMolCryst( void  ) 
 

void MolSys::molecule::TenInCalc( void  ) 
 

void MolSys::molecule::RotateMol( double   U[3][3],
point *   pCenter
) 
 

void MolSys::molecule::UnMatForm( char *   filename) 
 

void MolSys::molecule::usage( void  ) 
 

void MolSys::molecule::WriteMol( void  ) 
 

Member Data Documentation

composition MolSys::molecule::Composition [private]
 

geometry MolSys::molecule::Geometry [private]
 

molgraph MolSys::molecule::MolGraph [private]
 

structure MolSys::molecule::Structure [private]
 

double MolSys::molecule::TenIn[3][3]
 

double MolSys::molecule::TenInDiag[3][3]
 

double MolSys::molecule::TenInEigVec[3][3]
 

The documentation for this class was generated from the following files:
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