MTK++ Latest version: 0.2.0

Public Member Functions
MTKpp::DivConInterface Class Reference

A class to interface with DivCon. More...

#include <mtkpp/src/Utils/DivConInterface.h>

List of all members.

Public Member Functions

 DivConInterface ()
 DivConInterface Constructor.
int runDivCon (std::string divConInput)
 run a DivCon calculation
int Minimize (std::string hamiltonian, std::string chargeModel, std::string optScheme, int maxOpt, collection *pCollection)
 Minimize all molecule in a collection.
int Minimize (std::string hamiltonian, std::string chargeModel, std::string optScheme, int maxOpt, molecule *pMolecule, int num=1)
 Minimize all molecule in a collection.
int runNMR (std::string hamiltonian, int nuclei, collection *pCollection)
 Run nmr on all molecules in a collection.
int runNMR (dcParser *pDcParser, collection *pCollection)
 Run nmr on all molecules in a collection.
int runNMR (std::string hamiltonian, int nuclei, molecule *pMolecule, int n)
 Run nmr on all molecules in a collection.

Detailed Description

A class to interface with DivCon.

Author:
Martin Peters
Duane Williams
Version:
0.1
Date:
2005

Constructor & Destructor Documentation

MTKpp::DivConInterface::DivConInterface ( ) [inline]

DivConInterface Constructor.


Member Function Documentation

int MTKpp::DivConInterface::runDivCon ( std::string  divConInput) [inline]

run a DivCon calculation

Referenced by Minimize(), and runNMR().

int MTKpp::DivConInterface::Minimize ( std::string  hamiltonian,
std::string  chargeModel,
std::string  optScheme,
int  maxOpt,
collection pCollection 
) [inline]
int MTKpp::DivConInterface::Minimize ( std::string  hamiltonian,
std::string  chargeModel,
std::string  optScheme,
int  maxOpt,
molecule pMolecule,
int  num = 1 
) [inline]
int MTKpp::DivConInterface::runNMR ( std::string  hamiltonian,
int  nuclei,
collection pCollection 
) [inline]
int MTKpp::DivConInterface::runNMR ( dcParser pDcParser,
collection pCollection 
) [inline]

Run nmr on all molecules in a collection.

References MTKpp::collection::getMoleculeList(), MTKpp::dcParser::Read(), runDivCon(), and MTKpp::dcParser::Write().

int MTKpp::DivConInterface::runNMR ( std::string  hamiltonian,
int  nuclei,
molecule pMolecule,
int  n 
) [inline]

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

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