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Molecular Dynamics in the Open
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ForTorCorrFunc.hpp
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/*
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* Copyright (c) 2004-present, The University of Notre Dame. All rights
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* reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are met:
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*
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* 1. Redistributions of source code must retain the above copyright notice,
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* this list of conditions and the following disclaimer.
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*
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* 2. Redistributions in binary form must reproduce the above copyright notice,
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* this list of conditions and the following disclaimer in the documentation
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* and/or other materials provided with the distribution.
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*
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* 3. Neither the name of the copyright holder nor the names of its
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* contributors may be used to endorse or promote products derived from
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* this software without specific prior written permission.
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
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* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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* POSSIBILITY OF SUCH DAMAGE.
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*
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
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* research, please cite the appropriate papers when you publish your
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* work. Good starting points are:
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*
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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* [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
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* [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
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* [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
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* [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
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* [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
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*/
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#ifndef APPLICATIONS_DYNAMICPROPS_FORTORCORRFUNC_HPP
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#define APPLICATIONS_DYNAMICPROPS_FORTORCORRFUNC_HPP
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#include "applications/dynamicProps/TimeCorrFunc.hpp"
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namespace
OpenMD
{
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class
ForTorCorrFunc
:
public
ObjectCCF
<Mat3x3d> {
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public
:
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ForTorCorrFunc
(
SimInfo
* info,
const
std::string& filename,
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const
std::string& sele1,
const
std::string& sele2);
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private
:
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virtual
void
validateSelection(
SelectionManager
& seleMan);
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virtual
int
computeProperty1(
int
frame,
StuntDouble
* sd);
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virtual
int
computeProperty2(
int
frame,
StuntDouble
* sd);
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virtual
Mat3x3d
calcCorrVal(
int
frame1,
int
frame2,
int
id1,
int
id2);
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virtual
void
postCorrelate();
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std::vector<std::vector<Vector3d>> forces_;
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std::vector<std::vector<Vector3d>> torques_;
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Vector3d
sumForces_;
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Vector3d
sumTorques_;
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int
forcesCount_, torquesCount_;
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Vector3d
propertyTemp;
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};
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}
// namespace OpenMD
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#endif
OpenMD::ForTorCorrFunc
Definition
ForTorCorrFunc.hpp:52
OpenMD::ObjectCCF
Definition
TimeCorrFunc.hpp:251
OpenMD::SelectionManager
Definition
SelectionManager.hpp:59
OpenMD::SimInfo
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition
SimInfo.hpp:93
OpenMD::SquareMatrix3< RealType >
OpenMD::StuntDouble
"Don't move, or you're dead! Stand up! Captain, we've got them!"
Definition
StuntDouble.hpp:91
OpenMD::Vector3< RealType >
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
applications
dynamicProps
ForTorCorrFunc.hpp
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