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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#include <stdio.h> |
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#include <string.h> |
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|
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#include <cmath> |
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#include "nonbonded/SHAPES.hpp" |
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#include "nonbonded/LJ.hpp" |
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#include "utils/simError.h" |
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|
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using namespace std; |
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namespace OpenMD { |
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|
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SHAPES::SHAPES() { |
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initialized_ = false; |
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lMax_ = 64; |
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mMax_ = 64; |
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forceField_ = NULL; |
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} |
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|
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void SHAPES::initialize() { |
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|
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ForceFieldOptions& fopts = forceField_->getForceFieldOptions(); |
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ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes(); |
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ForceField::AtomTypeContainer::MapTypeIterator i; |
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AtomType* at; |
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|
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// SHAPES handles all of the SHAPES-SHAPES interactions as well as |
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// SHAPES-LJ cross interactions: |
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|
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for (at = atomTypes->beginType(i); at != NULL; |
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at = atomTypes->nextType(i)) { |
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|
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if (at->isShape()) |
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addShape(dynamic_cast<ShapeAtomType*>(at)); |
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|
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if (at->isLennardJones()) |
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addLJ(at); |
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|
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} |
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|
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initialized_ = true; |
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} |
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|
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void SHAPES::addShape(ShapeAtomType* atomType){ |
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// add it to the map: |
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AtomTypeProperties atp = atomType->getATP(); |
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|
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if (atomType->isShape() ) { |
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pair<map<int,ShapeAtomType*>::iterator, bool> ret; |
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ret = ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, atomType)); |
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if (ret.second == false) { |
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sprintf( painCave.errMsg, |
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"SHAPES already had a previous entry with ident %d\n", |
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atp.ident); |
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painCave.severity = OPENMD_INFO; |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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ShapesMap.insert( pair<int, ShapeAtomType*>(atp.ident, static_cast<ShapeAtomType*>(atomType)) ); |
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|
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} else if (atomType->isLennardJones()) { |
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RealType d1 = getLJSigma(atomType) / sqrt(2.0); |
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RealType e1 = getLJEpsilon(atomType); |
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} else { |
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sprintf( painCave.errMsg, |
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"SHAPES::addType was passed an atomType (%s) that does not\n" |
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"\tappear to be a SHAPES or Lennard-Jones atom.\n", |
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atomType->getName().c_str()); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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|
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|
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LJParam SHAPES::getLJParam(AtomType* atomType) { |
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|
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// Do sanity checking on the AtomType we were passed before |
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// building any data structures: |
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if (!atomType->isLennardJones()) { |
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sprintf( painCave.errMsg, |
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"SHAPES::getLJParam was passed an atomType (%s) that does not\n" |
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"\tappear to be a Lennard-Jones atom.\n", |
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atomType->getName().c_str()); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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GenericData* data = atomType->getPropertyByName("LennardJones"); |
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if (data == NULL) { |
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sprintf( painCave.errMsg, "SHAPES::getLJParam could not find Lennard-Jones\n" |
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"\tparameters for atomType %s.\n", atomType->getName().c_str()); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data); |
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if (ljData == NULL) { |
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sprintf( painCave.errMsg, |
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"SHAPES::getLJParam could not convert GenericData to LJParam for\n" |
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"\tatom type %s\n", atomType->getName().c_str()); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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return ljData->getData(); |
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} |
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|
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RealType SHAPES::getLJEpsilon(AtomType* atomType) { |
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LJParam ljParam = getLJParam(atomType); |
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return ljParam.epsilon; |
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} |
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RealType SHAPES::getLJSigma(AtomType* atomType) { |
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LJParam ljParam = getLJParam(atomType); |
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return ljParam.sigma; |
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} |
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|
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RealType SHAPES::getGayBerneCut(int atid) { |
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if (!initialized_) initialize(); |
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std::map<int, AtomType*> :: const_iterator it; |
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it = SHAPESMap.find(atid); |
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if (it == SHAPESMap.end()) { |
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sprintf( painCave.errMsg, |
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"SHAPES::getGayBerneCut could not find atid %d in SHAPESMap\n", |
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(atid)); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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AtomType* atype = it->second; |
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|
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RealType gbCut; |
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|
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if (atype->isGayBerne()) { |
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GayBerneParam gb = getGayBerneParam(atype); |
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|
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// sigma is actually sqrt(2) * l for prolate ellipsoids |
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gbCut = 2.5 * sqrt(2.0) * max(gb.SHAPES_l, gb.SHAPES_d); |
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|
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} else if (atype->isLennardJones()) { |
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gbCut = 2.5 * LJ::Instance()->getSigma(atype); |
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} |
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|
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return gbCut; |
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} |
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|
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|
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void SHAPES::calcForce(AtomType* at1, AtomType* at2, Vector3d d, |
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RealType r, RealType r2, RealType sw, |
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RealType &vpair, RealType &pot, |
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RotMat3x3d A1, RotMat3x3d A2, Vector3d &f1, |
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Vector3d &t1, Vector3d &t2) { |
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|
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if (!initialized_) initialize(); |
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|
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pair<AtomType*, AtomType*> key = make_pair(at1, at2); |
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SHAPESInteractionData mixer = MixingMap[key]; |
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|
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RealType r3 = r2 * r; |
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RealType r5 = r3 * r2; |
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|
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Vector3d drdi = -d / r; |
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Vector3d drdui = V3Zero; |
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Vector3d drdj = d / r; |
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Vector3d drduj = V3Zero; |
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|
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bool i_is_LJ = at1->isLennardJones(); |
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bool j_is_LJ = at2->isLennardJones(); |
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|
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RealType sigma_i; |
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RealType s_i; |
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RealType eps_i; |
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Vector3d dsigmaidr; |
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Vector3d disgmaidu; |
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Vector3d dsidr; |
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Vector3d dsidu; |
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Vector3d depsidr; |
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Vector3d depsidu; |
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|
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if (i_is_LJ) { |
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sigma_i = LJ::Instance()->getSigma(at1); |
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s_i = sigma_i; |
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epsilon_i = LJ::Instance()->getEpsilon(at1); |
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dsigmaidr = V3Zero; |
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dsigmaidu = V3Zero; |
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dsidr = V3Zero; |
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dsidu = V3Zero; |
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depsidr = V3Zero; |
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depsidu = V3Zero; |
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} else { |
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|
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// rotate the inter-particle separation into the two different |
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// body-fixed coordinate systems: |
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|
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Vector3d ri = A1 * d; |
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|
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RealType xi = ri.x() / r; |
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RealType yi = ri.y() / r; |
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RealType zi = ri.z() / r; |
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RealType xi2 = xi * xi; |
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RealType yi2 = yi * yi; |
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RealType zi2 = zi * zi; |
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RealType cti = zi / r; |
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|
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if (cti > 1.0) cti = 1.0; |
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if (cti < -1.0_dp) cti = -1.0; |
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|
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Vector3d dctidr(-zi * xi / r3, |
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-zi * yi / r3, |
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1.0 / r - zi2 / r3); |
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|
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Vector3d dctidu(yi / r, |
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-zi / r, |
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0.0); |
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|
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// this is an attempt to try to truncate the singularity when |
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// sin(theta) is near 0.0: |
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|
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RealType sti2 = 1.0 - cti*cti; |
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RealType proji; |
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Vector3d dcpidr, dcpidu, dspidr, dspidu; |
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if (fabs(sti2) < 1.0e-12) { |
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proji = sqrt(r * 1.0e-12); |
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dcpidr = Vector3d( 1.0 / proji, 0.0, 0.0); |
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dcpidu = Vector3d( xi / proji, 0.0, 0.0); |
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dspidr = Vector3d( 0.0, 1.0 / proji, 0.0); |
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dspidu = Vector3d (0.0, yi / proji, 0.0); |
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} else { |
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proji = sqrt(xi2 + yi2); |
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RealType proji3 = proji*proji*proji; |
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dcpidr = Vector3d(1.0_dp / proji - xi2 / proji3, |
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- xi * yi / proji3, |
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0.0); |
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dcpidu = Vector3d( xi / proji - (xi2 * xi) / proji3, |
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- (xi * yi2) / proji3, |
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0.0); |
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dspidr = Vector3d(- xi * yi / proji3, |
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1.0_dp / proji - yi2 / proji3, |
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0.0); |
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dspidu = Vector3d(- (yi * xi2) / proji3, |
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yi / proji - (yi2 * yi) / proji3, |
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0.0); |
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} |
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|
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cpi = xi / proji; |
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dcpidr.z() = 0.0; |
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dcpidu.z() = 0.0; |
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|
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spi = yi / proji; |
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dspidr.z() = 0.0; |
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dspidu.z() = 0.0; |
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|
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|
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RealType sigma0 = mixer.sigma0; |
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RealType dw = mixer.dw; |
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RealType eps0 = mixer.eps0; |
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RealType x2 = mixer.x2; |
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RealType xa2 = mixer.xa2; |
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RealType xai2 = mixer.xai2; |
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RealType xp2 = mixer.xp2; |
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RealType xpap2 = mixer.xpap2; |
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RealType xpapi2 = mixer.xpapi2; |
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|
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Vector3d ul1 = A1.getRow(2); |
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Vector3d ul2 = A2.getRow(2); |
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|
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RealType a, b, g; |
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|
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|
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if (i_is_LJ) { |
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a = 0.0; |
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ul1 = V3Zero; |
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} else { |
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a = dot(d, ul1); |
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} |
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|
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if (j_is_LJ) { |
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b = 0.0; |
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ul2 = V3Zero; |
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} else { |
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b = dot(d, ul2); |
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} |
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|
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if (i_is_LJ || j_is_LJ) |
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g = 0.0; |
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else |
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g = dot(ul1, ul2); |
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|
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RealType au = a / r; |
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RealType bu = b / r; |
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|
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RealType au2 = au * au; |
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RealType bu2 = bu * bu; |
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RealType g2 = g * g; |
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|
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RealType H = (xa2 * au2 + xai2 * bu2 - 2.0*x2*au*bu*g) / (1.0 - x2*g2); |
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RealType Hp = (xpap2*au2 + xpapi2*bu2 - 2.0*xp2*au*bu*g) / (1.0 - xp2*g2); |
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|
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RealType sigma = sigma0 / sqrt(1.0 - H); |
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RealType e1 = 1.0 / sqrt(1.0 - x2*g2); |
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RealType e2 = 1.0 - Hp; |
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RealType eps = eps0 * pow(e1,nu_) * pow(e2,mu_); |
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RealType BigR = dw*sigma0 / (r - sigma + dw*sigma0); |
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|
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RealType R3 = BigR*BigR*BigR; |
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RealType R6 = R3*R3; |
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RealType R7 = R6 * BigR; |
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RealType R12 = R6*R6; |
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RealType R13 = R6*R7; |
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|
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RealType U = vdwMult * 4.0 * eps * (R12 - R6); |
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|
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RealType s3 = sigma*sigma*sigma; |
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RealType s03 = sigma0*sigma0*sigma0; |
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|
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RealType pref1 = - vdwMult * 8.0 * eps * mu_ * (R12 - R6) / (e2 * r); |
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|
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RealType pref2 = vdwMult * 8.0 * eps * s3 * (6.0*R13 - 3.0*R7) /(dw*r*s03); |
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|
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RealType dUdr = - (pref1 * Hp + pref2 * (sigma0*sigma0*r/s3 + H)); |
| 367 |
|
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RealType dUda = pref1 * (xpap2*au - xp2*bu*g) / (1.0 - xp2 * g2) |
| 369 |
+ pref2 * (xa2 * au - x2 *bu*g) / (1.0 - x2 * g2); |
| 370 |
|
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RealType dUdb = pref1 * (xpapi2*bu - xp2*au*g) / (1.0 - xp2 * g2) |
| 372 |
+ pref2 * (xai2 * bu - x2 *au*g) / (1.0 - x2 * g2); |
| 373 |
|
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RealType dUdg = 4.0 * eps * nu_ * (R12 - R6) * x2 * g / (1.0 - x2*g2) |
| 375 |
+ 8.0 * eps * mu_ * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / |
| 376 |
(1.0 - xp2 * g2) / e2 + 8.0 * eps * s3 * (3.0 * R7 - 6.0 * R13) * |
| 377 |
(x2 * au * bu - H * x2 * g) / (1.0 - x2 * g2) / (dw * s03); |
| 378 |
|
| 379 |
|
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Vector3d rhat = d / r; |
| 381 |
Vector3d rxu1 = cross(d, ul1); |
| 382 |
Vector3d rxu2 = cross(d, ul2); |
| 383 |
Vector3d uxu = cross(ul1, ul2); |
| 384 |
|
| 385 |
pot += U*sw; |
| 386 |
f1 += dUdr * rhat + dUda * ul1 + dUdb * ul2; |
| 387 |
t1 += dUda * rxu1 - dUdg * uxu; |
| 388 |
t2 += dUdb * rxu2 - dUdg * uxu; |
| 389 |
vpair += U*sw; |
| 390 |
|
| 391 |
return; |
| 392 |
|
| 393 |
} |
| 394 |
|
| 395 |
void SHAPES::do_gb_pair(int *atid1, int *atid2, RealType *d, RealType *r, |
| 396 |
RealType *r2, RealType *sw, RealType *vdwMult, |
| 397 |
RealType *vpair, RealType *pot, RealType *A1, |
| 398 |
RealType *A2, RealType *f1, RealType *t1, RealType *t2) { |
| 399 |
|
| 400 |
if (!initialized_) initialize(); |
| 401 |
|
| 402 |
AtomType* atype1 = SHAPESMap[*atid1]; |
| 403 |
AtomType* atype2 = SHAPESMap[*atid2]; |
| 404 |
|
| 405 |
Vector3d disp(d); |
| 406 |
Vector3d frc(f1); |
| 407 |
Vector3d trq1(t1); |
| 408 |
Vector3d trq2(t2); |
| 409 |
RotMat3x3d Ai(A1); |
| 410 |
RotMat3x3d Aj(A2); |
| 411 |
|
| 412 |
// Fortran has the opposite matrix ordering from c++, so we'll use |
| 413 |
// transpose here. When we finish the conversion to C++, this wrapper |
| 414 |
// will disappear, as will the transpose below: |
| 415 |
|
| 416 |
calcForce(atype1, atype2, disp, *r, *r2, *sw, *vdwMult, *vpair, *pot, |
| 417 |
Ai, Aj, frc, trq1, trq1); |
| 418 |
|
| 419 |
f1[0] = frc.x(); |
| 420 |
f1[1] = frc.y(); |
| 421 |
f1[2] = frc.z(); |
| 422 |
|
| 423 |
t1[0] = trq1.x(); |
| 424 |
t1[1] = trq1.y(); |
| 425 |
t1[2] = trq1.z(); |
| 426 |
|
| 427 |
t2[0] = trq2.x(); |
| 428 |
t2[1] = trq2.y(); |
| 429 |
t2[2] = trq2.z(); |
| 430 |
|
| 431 |
return; |
| 432 |
} |
| 433 |
} |
| 434 |
|
| 435 |
extern "C" { |
| 436 |
|
| 437 |
#define fortranGetGayBerneCut FC_FUNC(getgaybernecut, GETGAYBERNECUT) |
| 438 |
#define fortranDoSHAPESPair FC_FUNC(do_gb_pair, DO_SHAPES_PAIR) |
| 439 |
|
| 440 |
RealType fortranGetGayBerneCut(int* atid) { |
| 441 |
return OpenMD::SHAPES::Instance()->getGayBerneCut(*atid); |
| 442 |
} |
| 443 |
|
| 444 |
void fortranDoSHAPESPair(int *atid1, int *atid2, RealType *d, RealType *r, |
| 445 |
RealType *r2, RealType *sw, RealType *vdwMult, |
| 446 |
RealType *vpair, RealType *pot, RealType *A1, |
| 447 |
RealType *A2, RealType *f1, RealType *t1, RealType *t2){ |
| 448 |
|
| 449 |
return OpenMD::SHAPES::Instance()->do_gb_pair(atid1, atid2, d, r, r2, sw, |
| 450 |
vdwMult, vpair, pot, A1, A2, f1, |
| 451 |
t1, t2); |
| 452 |
} |
| 453 |
} |
