File OrcaMainOutputParser.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils
namespace ExternalQC
class OrcaMainOutputParser
#include <OrcaMainOutputParser.h>

This class parses information out of the main ORCA output file.

Public Functions

OrcaMainOutputParser(const std::string &outputFileName)

Constructor.

Parameters

  • outputFileName: Name of the output file.

void checkForErrors() const

Parse the ORCA output for errors, it is expected to do nothing if no error is present.

Exceptions

double getEnergy() const

Parse the energy from the ORCA output.

Return

The energy as a double.

Utils::BondOrderCollection getBondOrders() const

Parse the Mayer bond orders from the ORCA output.

Return

The Utils::BondOrderCollection

int getNumberAtoms() const

Parse the number of atoms from the ORCA output.

Return

The number of atoms.

GradientCollection getGradients() const

Parse the gradients from the ORCA output.

Return

GradientCollection

double getTemperature() const

Parse the temperature for which the thermochemistry was computed.

Return

The temperature in Kelvin.

double getEnthalpy() const

Parse the enthalpy from the output.

Return

The enthalpy in Hartree.

double getEntropy() const

Parse the entropy from the output.

Return

The entropy in Hartree/Kelvin.

double getZeroPointVibrationalEnergy() const

Parse the zero point vibrational energy from the output.

Return

The zero point vibrational energy in Hartree.

double getGibbsFreeEnergy() const

Parse the Gibbs free energy from the output.

Return

The Gibbs free energy in Hartree.

Private Functions

void extractContent(const std::string &filename)

Private Members

std::string content_