StickyAdapter.cpp

/*
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 * reserved.
 *
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
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 * 1. Redistributions of source code must retain the above copyright notice,
 *    this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
 *
 * 3. Neither the name of the copyright holder nor the names of its
 *    contributors may be used to endorse or promote products derived from
 *    this software without specific prior written permission.
 *
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
 * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
 * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
 * ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
 * LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
 * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
 * SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
 * INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
 * CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
 * ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 * POSSIBILITY OF SUCH DAMAGE.
 *
 * 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/StickyAdapter.hpp"
 
#include <cstdio>
#include <memory>
 
#include "utils/simError.h"
 
namespace OpenMD {
 
  bool StickyAdapter::isSticky() { return at_->hasProperty(StickyTypeID); }
 
  StickyAtypeParameters StickyAdapter::getStickyParam() {
    if (!isSticky()) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "StickyAdapter::getStickyParam was passed an atomType (%s)\n"
               "\tthat does not appear to be a Sticky atom.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<GenericData> data = at_->getPropertyByName(StickyTypeID);
    if (data == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "StickyAdapter::getStickyParam could not find Sticky\n"
               "\tparameters for atomType %s.\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    std::shared_ptr<StickyAtypeData> stickyData =
        std::dynamic_pointer_cast<StickyAtypeData>(data);
    if (stickyData == nullptr) {
      snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
               "StickyAdapter::getStickyParam could not convert\n"
               "\tGenericData to StickyAtypeData for atom type %s\n",
               at_->getName().c_str());
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal  = 1;
      simError();
    }
 
    return stickyData->getData();
  }
 
  bool StickyAdapter::isStickyPower() {
    if (isSticky()) {
      StickyAtypeParameters stickyParam = getStickyParam();
      return stickyParam.isPower;
    } else
      return false;
  }
 
  RealType StickyAdapter::getW0() {
    StickyAtypeParameters stickyParam = getStickyParam();
    return stickyParam.w0;
  }
 
  RealType StickyAdapter::getV0() {
    StickyAtypeParameters stickyParam = getStickyParam();
    return stickyParam.v0;
  }
 
  RealType StickyAdapter::getV0p() {
    StickyAtypeParameters stickyParam = getStickyParam();
    return stickyParam.v0p;
  }
 
  RealType StickyAdapter::getRl() {
    StickyAtypeParameters stickyParam = getStickyParam();
    return stickyParam.rl;
  }
 
  RealType StickyAdapter::getRu() {
    StickyAtypeParameters stickyParam = getStickyParam();
    return stickyParam.ru;
  }
 
  RealType StickyAdapter::getRlp() {
    StickyAtypeParameters stickyParam = getStickyParam();
    return stickyParam.rlp;
  }
 
  RealType StickyAdapter::getRup() {
    StickyAtypeParameters stickyParam = getStickyParam();
    return stickyParam.rup;
  }
 
  void StickyAdapter::makeSticky(RealType w0, RealType v0, RealType v0p,
                                 RealType rl, RealType ru, RealType rlp,
                                 RealType rup, bool isPower) {
    if (isSticky()) { at_->removeProperty(StickyTypeID); }
 
    StickyAtypeParameters stickyParam {};
    stickyParam.w0      = w0;
    stickyParam.v0      = v0;
    stickyParam.v0p     = v0p;
    stickyParam.rl      = rl;
    stickyParam.ru      = ru;
    stickyParam.rlp     = rlp;
    stickyParam.rup     = rup;
    stickyParam.isPower = isPower;
 
    at_->addProperty(
        std::make_shared<StickyAtypeData>(StickyTypeID, stickyParam));
  }
}  // namespace OpenMD