ThetaCorrFunc.cpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#include "applications/dynamicProps/ThetaCorrFunc.hpp"
 
namespace OpenMD {
  ThetaCorrFunc::ThetaCorrFunc(SimInfo* info, const std::string& filename,
                               const std::string& sele1,
                               const std::string& sele2) :
      ObjectACF<RealType>(info, filename, sele1, sele2) {
    setCorrFuncType("ThetaCorrFunc");
    setOutputName(getPrefix(dumpFilename_) + ".tcorr");
    setLabelString("Cos(theta)");
    coords_.resize(nFrames_);
 
    // Turn on COM calculation in reader:
    bool ncp = true;
    reader_->setNeedCOMprops(ncp);
  }
 
  int ThetaCorrFunc::computeProperty1(int frame, StuntDouble* sd) {
    coords_[frame].push_back(sd->getPos() - sd->getCOM());
    return coords_[frame].size() - 1;
  }
 
  RealType ThetaCorrFunc::calcCorrVal(int frame1, int frame2, int id1,
                                      int id2) {
    Vector3d a = coords_[frame1][id1];
    Vector3d b = coords_[frame2][id2];
    return dot(a, b) / (a.length() * b.length());
  }
 
}  // namespace OpenMD