DipoleCorrFunc.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 "applications/dynamicProps/DipoleCorrFunc.hpp"
 
#include <sstream>
 
#include "primitives/Atom.hpp"
#include "types/MultipoleAdapter.hpp"
#include "utils/Revision.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
  DipoleCorrFunc::DipoleCorrFunc(SimInfo* info, const std::string& filename,
                                 const std::string& sele1,
                                 const std::string& sele2) :
      ObjectACF<RealType>(info, filename, sele1, sele2) {
    setCorrFuncType("Dipole Correlation Function");
    setOutputName(getPrefix(dumpFilename_) + ".dcorr");
    setLabelString("<D(0).D(t)>");
    dipoles_.resize(nFrames_);
  }
 
  int DipoleCorrFunc::computeProperty1(int frame, StuntDouble* sd) {
    dipoles_[frame].push_back(sd->getDipole());
    return dipoles_[frame].size() - 1;
  }
 
  RealType DipoleCorrFunc::calcCorrVal(int frame1, int frame2, int id1,
                                       int id2) {
    Vector3d v1 = dipoles_[frame1][id1];
    Vector3d v2 = dipoles_[frame2][id2];
    return dot(v1, v2) / (v1.length() * v2.length());
  }
 
  void DipoleCorrFunc::validateSelection(SelectionManager&) {
    StuntDouble* sd;
    int i;
    for (sd = seleMan1_.beginSelected(i); sd != NULL;
         sd = seleMan1_.nextSelected(i)) {
      AtomType* at        = static_cast<Atom*>(sd)->getAtomType();
      MultipoleAdapter ma = MultipoleAdapter(at);
 
      if (!ma.isDipole()) {
        snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
                 "DipoleCorrFunc::validateSelection Error: selected atoms do\n"
                 "\tnot have a dipole\n");
        painCave.isFatal = 1;
        simError();
      }
    }
  }
}  // namespace OpenMD