WCorrFunc.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/WCorrFunc.hpp"
 
#include "types/FixedChargeAdapter.hpp"
#include "types/FluctuatingChargeAdapter.hpp"
 
namespace OpenMD {
  WCorrFunc::WCorrFunc(SimInfo* info, const std::string& filename,
                       const std::string& sele1, const std::string& sele2) :
      ObjectACF<RealType>(info, filename, sele1, sele2) {
    setCorrFuncType(" Charge Velocity Correlation Function");
    setOutputName(getPrefix(dumpFilename_) + ".wcorr");
    setLabelString("<w(0)w(t)>");
    charge_velocities_.resize(nFrames_);
  }
 
  int WCorrFunc::computeProperty1(int frame, StuntDouble* sd) {
    charge_velocities_[frame].push_back(sd->getFlucQVel());
    return charge_velocities_[frame].size() - 1;
  }
 
  RealType WCorrFunc::calcCorrVal(int frame1, int frame2, int id1, int id2) {
    RealType v2 =
        charge_velocities_[frame1][id1] * charge_velocities_[frame2][id2];
    return v2;
  }
 
  void WCorrFunc::validateSelection(SelectionManager& seleMan) {
    StuntDouble* sd;
    int i;
 
    for (sd = seleMan.beginSelected(i); sd != NULL;
         sd = seleMan.nextSelected(i)) {
      Atom* atom                   = static_cast<Atom*>(sd);
      AtomType* atomType           = atom->getAtomType();
      FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(atomType);
 
      if (!fqa.isFluctuatingCharge()) {
        snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
                 "WCorrFunc::validateSelection Error: selection "
                 "%d (%s)\n"
                 "\t is not a fluq object\n",
                 sd->getGlobalIndex(), sd->getType().c_str());
        painCave.isFatal = 1;
        simError();
      }
    }
  }
 
}  // namespace OpenMD