OpenMD  2.5
Molecular Dynamics in the Open
OpenBabel::OpenMDFormat Class Reference
Inheritance diagram for OpenBabel::OpenMDFormat:

Public Member Functions

 OpenMDFormat ()
 
virtual const char * Description ()
 
virtual const char * SpecificationURL ()
 
virtual const char * GetMIMEType ()
 
virtual unsigned int Flags ()
 
virtual bool WriteMolecule (OBBase *pOb, OBConversion *pConv)
 

Private Member Functions

bool AreSameFragments (OBMol &mol, vector< int > &frag1, vector< int > &frag2)
 
OBMol * createMolFromFragment (OBMol &mol, vector< int > &fragment)
 
void WriteMDFile (vector< OBMol *> mols, vector< int > numMols, ostream &os, OBMol &mol, vector< int > &indices)
 
void CalcBoundingBox (OBMol &mol, double &min_x, double &max_x, double &min_y, double &max_y, double &min_z, double &max_z)
 

Detailed Description

Definition at line 31 of file openmdformat.cpp.

Constructor & Destructor Documentation

◆ OpenMDFormat()

OpenBabel::OpenMDFormat::OpenMDFormat ( )
inline

Definition at line 35 of file openmdformat.cpp.

Member Function Documentation

◆ AreSameFragments()

bool OpenBabel::OpenMDFormat::AreSameFragments ( OBMol &  mol,
vector< int > &  frag1,
vector< int > &  frag2 
)
private

Definition at line 143 of file openmdformat.cpp.

◆ CalcBoundingBox()

void OpenBabel::OpenMDFormat::CalcBoundingBox ( OBMol &  mol,
double &  min_x,
double &  max_x,
double &  min_y,
double &  max_y,
double &  min_z,
double &  max_z 
)
private

Definition at line 430 of file openmdformat.cpp.

◆ createMolFromFragment()

OBMol * OpenBabel::OpenMDFormat::createMolFromFragment ( OBMol &  mol,
vector< int > &  fragment 
)
private

Definition at line 172 of file openmdformat.cpp.

◆ Description()

virtual const char* OpenBabel::OpenMDFormat::Description ( )
inlinevirtual

Definition at line 40 of file openmdformat.cpp.

◆ Flags()

virtual unsigned int OpenBabel::OpenMDFormat::Flags ( )
inlinevirtual

Definition at line 53 of file openmdformat.cpp.

◆ GetMIMEType()

virtual const char* OpenBabel::OpenMDFormat::GetMIMEType ( )
inlinevirtual

Definition at line 50 of file openmdformat.cpp.

◆ SpecificationURL()

virtual const char* OpenBabel::OpenMDFormat::SpecificationURL ( )
inlinevirtual

Definition at line 47 of file openmdformat.cpp.

◆ WriteMDFile()

void OpenBabel::OpenMDFormat::WriteMDFile ( vector< OBMol *>  mols,
vector< int >  numMols,
ostream &  os,
OBMol &  mol,
vector< int > &  indices 
)
private

Definition at line 191 of file openmdformat.cpp.

◆ WriteMolecule()

bool OpenBabel::OpenMDFormat::WriteMolecule ( OBBase *  pOb,
OBConversion *  pConv 
)
virtual

Definition at line 75 of file openmdformat.cpp.


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