RestraintStamp.cpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#include "types/RestraintStamp.hpp"
 
#include <cstdio>
#include <cstring>
 
namespace OpenMD {
  RestraintStamp::RestraintStamp() {
    DefineParameter(Type, "restraintType");
 
    DefineOptionalParameter(MolIndex, "molIndex");
    DefineOptionalParameter(ObjectSelection, "objectSelection");
    DefineOptionalParameter(DisplacementSpringConstant,
                            "displacementSpringConstant");
    DefineOptionalParameter(DisplacementXSpringConstant,
                            "displacementXSpringConstant");
    DefineOptionalParameter(DisplacementYSpringConstant,
                            "displacementYSpringConstant");
    DefineOptionalParameter(DisplacementZSpringConstant,
                            "displacementZSpringConstant");
    DefineOptionalParameter(AbsoluteSpringConstant, "absoluteSpringConstant");
    DefineOptionalParameter(TwistSpringConstant, "twistSpringConstant");
    DefineOptionalParameter(SwingXSpringConstant, "swingXSpringConstant");
    DefineOptionalParameter(SwingYSpringConstant, "swingYSpringConstant");
 
    DefineOptionalParameter(AbsolutePositionZ, "absolutePositionZ");
    DefineOptionalParameter(RestrainedTwistAngle, "restrainedTwistAngle");
    DefineOptionalParameter(RestrainedSwingXAngle, "restrainedSwingXAngle");
    DefineOptionalParameter(RestrainedSwingYAngle, "restrainedSwingYAngle");
    DefineOptionalParameterWithDefaultValue(Print, "print", true);
  }
 
  RestraintStamp::~RestraintStamp() {}
 
  void RestraintStamp::validate() {
    DataHolder::validate();
    CheckParameter(
        Type, isEqualIgnoreCase("Object") || isEqualIgnoreCase("Molecular"));
    CheckParameter(DisplacementSpringConstant, isNonNegative());
    CheckParameter(DisplacementXSpringConstant, isNonNegative());
    CheckParameter(DisplacementYSpringConstant, isNonNegative());
    CheckParameter(DisplacementZSpringConstant, isNonNegative());
    CheckParameter(AbsoluteSpringConstant, isNonNegative());
    CheckParameter(TwistSpringConstant, isNonNegative());
    CheckParameter(SwingXSpringConstant, isNonNegative());
    CheckParameter(SwingYSpringConstant, isNonNegative());
    // CheckParameter(MolIndex, isNonNegative());
  }
}  // namespace OpenMD