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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. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. 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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* 3. 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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|
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <map> |
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#include <cmath> |
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#include <iostream> |
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|
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif //is_mpi |
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|
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#include "UseTheForce/ForceFields.hpp" |
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#include "primitives/SRI.hpp" |
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#include "utils/simError.h" |
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#include "utils/StringUtils.hpp" |
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#include "io/basic_ifstrstream.hpp" |
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#include "math/RealSphericalHarmonic.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "types/ShapeAtomType.hpp" |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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#include "UseTheForce/DarkSide/shapes_interface.h" |
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|
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#ifdef IS_MPI |
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#include "UseTheForce/mpiForceField.h" |
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#endif // is_mpi |
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|
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|
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using namespace oopse; |
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|
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Shapes_FF::~Shapes_FF(){ |
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|
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destroyShapeTypes(); |
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif // is_mpi |
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|
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forceFile.close(); |
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|
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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|
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|
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void Shapes_FF::calcRcut( void ){ |
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|
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#ifdef IS_MPI |
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double tempShapesRcut = bigContact; |
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MPI_Allreduce( &tempShapesRcut, &shapesRcut, 1, MPI_DOUBLE, MPI_MAX, |
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MPI_COMM_WORLD); |
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#else |
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shapesRcut = bigContact; |
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#endif //is_mpi |
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entry_plug->setDefaultRcut(shapesRcut); |
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} |
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|
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|
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void Shapes_FF::initForceField(){ |
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initFortran(0); |
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} |
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|
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|
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void Shapes_FF::readParams( void ){ |
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|
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char readLine[1024]; |
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|
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std::string fileName; |
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std::string shapeFileName; |
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std::string tempString; |
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|
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char *nameToken; |
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char *delim = " ,;\t\n"; |
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int nTokens, i; |
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int nContact = 0; |
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int nRange = 0; |
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int nStrength = 0; |
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int myATID; |
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int isError; |
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std::string nameString; |
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AtomType* at; |
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DirectionalAtomType* dat; |
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ShapeAtomType* st; |
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|
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std::map<string, AtomType*>::iterator iter; |
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|
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// vectors for shape transfer to fortran |
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std::vector<RealSphericalHarmonic*> tempSHVector; |
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std::vector<int> contactL; |
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std::vector<int> contactM; |
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std::vector<int> contactFunc; |
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std::vector<double> contactCoeff; |
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std::vector<int> rangeL; |
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std::vector<int> rangeM; |
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std::vector<int> rangeFunc; |
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std::vector<double> rangeCoeff; |
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std::vector<int> strengthL; |
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std::vector<int> strengthM; |
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std::vector<int> strengthFunc; |
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std::vector<double> strengthCoeff; |
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|
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// generate the force file name |
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fileName = "Shapes.frc"; |
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|
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// attempt to open the file in the current directory first. |
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forceFile.open( fileName.c_str() ); |
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|
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if( forceFile == NULL ){ |
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|
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tempString = ffPath; |
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tempString += "/"; |
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tempString += fileName; |
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fileName = tempString; |
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|
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forceFile.open( fileName.c_str() ); |
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|
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if( forceFile == NULL ){ |
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|
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sprintf( painCave.errMsg, |
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"Error opening the force field parameter file:\n" |
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"\t%s\n" |
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"\tHave you tried setting the FORCE_PARAM_PATH environment " |
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"variable?\n", |
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fileName.c_str() ); |
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painCave.severity = OOPSE_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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// read in the shape types. |
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|
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findBegin( forceFile, "ShapeTypes" ); |
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|
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while( !forceFile.eof() ){ |
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forceFile.getline( readLine, sizeof(readLine) ); |
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|
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// toss comment lines |
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if( readLine[0] != '!' && readLine[0] != '#' ){ |
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|
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if (isEndLine(readLine)) break; |
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|
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nTokens = countTokens(readLine, " ,;\t"); |
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if (nTokens != 0) { |
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if (nTokens < 2) { |
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sprintf( painCave.errMsg, |
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"Not enough data on a ShapeTypes line in file: %s\n", |
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fileName.c_str() ); |
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painCave.severity = OOPSE_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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nameToken = strtok( readLine, delim ); |
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shapeFileName = strtok( NULL, delim ); |
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|
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// strings are not char arrays! |
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nameString = nameToken; |
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|
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// does this AtomType name already exist in the map? |
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iter = atomTypeMap.find(nameString); |
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if (iter == atomTypeMap.end()) { |
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// no, it doesn't, so we may proceed: |
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|
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st = new ShapeAtomType(); |
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|
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st->setName(nameString); |
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myATID = atomTypeMap.size() + 1; |
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st->setIdent(myATID); |
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parseShapeFile(shapeFileName, st); |
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st->complete(); |
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atomTypeMap.insert(make_pair(nameString, st)); |
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|
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} else { |
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// atomType map already contained this std::string (i.e. it was |
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// declared in a previous block, and we just need to add |
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// the shape-specific information for this AtomType: |
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|
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st = (ShapeAtomType*)(iter->second); |
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parseShapeFile(shapeFileName, st); |
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} |
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} |
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} |
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} |
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|
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#ifdef IS_MPI |
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|
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// looks like all the processors have their ShapeType vectors ready... |
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sprintf( checkPointMsg, |
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"Shapes_FF shape objects read successfully." ); |
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MPIcheckPoint(); |
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|
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#endif // is_mpi |
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|
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// pack up and send the necessary info to fortran |
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for (iter = atomTypeMap.begin(); iter != atomTypeMap.end(); ++iter){ |
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|
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at = (AtomType*)(iter->second); |
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|
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if (at->isDirectional()) { |
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|
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dat = (DirectionalAtomType*)at; |
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|
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if (dat->isShape()) { |
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|
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st = (ShapeAtomType*)at; |
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|
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contactL.clear(); |
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contactM.clear(); |
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contactFunc.clear(); |
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contactCoeff.clear(); |
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|
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tempSHVector = st->getContactFuncs(); |
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|
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nContact = tempSHVector.size(); |
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for (i=0; i<nContact; i++){ |
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contactL.push_back(tempSHVector[i]->getL()); |
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contactM.push_back(tempSHVector[i]->getM()); |
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contactFunc.push_back(tempSHVector[i]->getFunctionType()); |
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contactCoeff.push_back(tempSHVector[i]->getCoefficient()); |
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} |
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|
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rangeL.clear(); |
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rangeM.clear(); |
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rangeFunc.clear(); |
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rangeCoeff.clear(); |
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|
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tempSHVector = st->getRangeFuncs(); |
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|
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nRange = tempSHVector.size(); |
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for (i=0; i<nRange; i++){ |
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rangeL.push_back(tempSHVector[i]->getL()); |
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rangeM.push_back(tempSHVector[i]->getM()); |
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rangeFunc.push_back(tempSHVector[i]->getFunctionType()); |
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rangeCoeff.push_back(tempSHVector[i]->getCoefficient()); |
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} |
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|
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strengthL.clear(); |
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strengthM.clear(); |
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strengthFunc.clear(); |
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strengthCoeff.clear(); |
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|
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tempSHVector = st->getStrengthFuncs(); |
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|
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nStrength = tempSHVector.size(); |
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for (i=0; i<nStrength; i++){ |
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strengthL.push_back(tempSHVector[i]->getL()); |
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strengthM.push_back(tempSHVector[i]->getM()); |
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strengthFunc.push_back(tempSHVector[i]->getFunctionType()); |
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strengthCoeff.push_back(tempSHVector[i]->getCoefficient()); |
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} |
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|
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isError = 0; |
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myATID = at->getIdent(); |
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|
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makeShape( &nContact, &contactL[0], &contactM[0], &contactFunc[0], |
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&contactCoeff[0], |
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&nRange, &rangeL[0], &rangeM[0], &rangeFunc[0], |
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&rangeCoeff[0], |
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&nStrength, &strengthL[0], &strengthM[0], |
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&strengthFunc[0], &strengthCoeff[0], |
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&myATID, |
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&isError); |
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|
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error initializing the \"%s\" shape in fortran\n", |
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(iter->first).c_str() ); |
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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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|
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isError = 0; |
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completeShapeFF(&isError); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error completing Shape FF in fortran\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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#ifdef IS_MPI |
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sprintf( checkPointMsg, |
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"Shapes_FF atom structures successfully sent to fortran\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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|
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} |
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|
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void Shapes_FF::cleanMe( void ){ |
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|
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} |
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|
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void Shapes_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
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|
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int i,j,k; |
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std::map<string, AtomType*>::iterator iter; |
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|
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// initialize the atoms |
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DirectionalAtom* dAtom; |
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AtomType* at; |
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DirectionalAtomType* dat; |
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ShapeAtomType* sat; |
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double longCutoff; |
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double ji[3]; |
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double inertialMat[3][3]; |
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Mat3x3d momInt; |
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std::string myTypeString; |
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|
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bigContact = 0.0; |
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|
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for( i=0; i<nAtoms; i++ ){ |
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|
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myTypeString = the_atoms[i]->getType().c_str(); |
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iter = atomTypeMap.find(myTypeString); |
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|
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if (iter == atomTypeMap.end()) { |
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sprintf( painCave.errMsg, |
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"AtomType error, %s not found in force file.\n", |
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the_atoms[i]->getType().c_str() ); |
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painCave.isFatal = 1; |
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simError(); |
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} else { |
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|
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at = (AtomType*)(iter->second); |
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|
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the_atoms[i]->setMass( at->getMass() ); |
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the_atoms[i]->setIdent( at->getIdent() ); |
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|
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if ( at->isShape() ) { |
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|
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sat = (ShapeAtomType*)at; |
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longCutoff = findCutoffDistance(sat); |
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if (longCutoff > bigContact) bigContact = longCutoff; |
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cout << bigContact << " is the cutoff value\n"; |
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|
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entry_plug->useShapes = 1; |
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} |
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|
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the_atoms[i]->setHasCharge(at->isCharge()); |
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|
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if( at->isDirectional() ){ |
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|
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dat = (DirectionalAtomType*)at; |
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dAtom = (DirectionalAtom *) the_atoms[i]; |
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|
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momInt = dat->getI(); |
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|
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// zero out the moments of inertia matrix |
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for( j=0; j<3; j++ ) |
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for( k=0; k<3; k++ ) |
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inertialMat[j][k] = momInt(j,k); |
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dAtom->setI( inertialMat ); |
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|
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ji[0] = 0.0; |
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ji[1] = 0.0; |
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ji[2] = 0.0; |
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dAtom->setJ( ji ); |
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|
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if (dat->isDipole()) { |
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dAtom->setHasDipole( dat->isDipole() ); |
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entry_plug->n_dipoles++; |
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} |
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} |
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} |
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} |
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} |
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|
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void Shapes_FF::initializeBonds( int nBonds, Bond** BondArray, |
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bond_pair* the_bonds ){ |
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|
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if( nBonds ){ |
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sprintf( painCave.errMsg, |
| 417 |
"Shapes_FF does not support bonds.\n" ); |
| 418 |
painCave.isFatal = 1; |
| 419 |
simError(); |
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} |
| 421 |
} |
| 422 |
|
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void Shapes_FF::initializeBends( int nBends, Bend** bendArray, |
| 424 |
bend_set* the_bends ){ |
| 425 |
|
| 426 |
if( nBends ){ |
| 427 |
sprintf( painCave.errMsg, |
| 428 |
"Shapes_FF does not support bends.\n" ); |
| 429 |
painCave.isFatal = 1; |
| 430 |
simError(); |
| 431 |
} |
| 432 |
} |
| 433 |
|
| 434 |
void Shapes_FF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
| 435 |
torsion_set* the_torsions ){ |
| 436 |
|
| 437 |
if( nTorsions ){ |
| 438 |
sprintf( painCave.errMsg, |
| 439 |
"Shapes_FF does not support torsions.\n" ); |
| 440 |
painCave.isFatal = 1; |
| 441 |
simError(); |
| 442 |
} |
| 443 |
} |
| 444 |
|
| 445 |
void Shapes_FF::parseShapeFile(string shapeFileName, ShapeAtomType* st){ |
| 446 |
const int MAXLEN = 1024; |
| 447 |
char inLine[MAXLEN]; |
| 448 |
char *token; |
| 449 |
char *delim = " ,;\t\n"; |
| 450 |
int nTokens; |
| 451 |
Mat3x3d momInert; |
| 452 |
RealSphericalHarmonic* rsh; |
| 453 |
std::vector<RealSphericalHarmonic*> functionVector; |
| 454 |
ifstrstream shapeFile; |
| 455 |
std::string tempString; |
| 456 |
|
| 457 |
shapeFile.open( shapeFileName.c_str() ); |
| 458 |
|
| 459 |
if( shapeFile == NULL ){ |
| 460 |
|
| 461 |
tempString = ffPath; |
| 462 |
tempString += "/"; |
| 463 |
tempString += shapeFileName; |
| 464 |
shapeFileName = tempString; |
| 465 |
|
| 466 |
shapeFile.open( shapeFileName.c_str() ); |
| 467 |
|
| 468 |
if( shapeFile == NULL ){ |
| 469 |
|
| 470 |
sprintf( painCave.errMsg, |
| 471 |
"Error opening the shape file:\n" |
| 472 |
"\t%s\n" |
| 473 |
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
| 474 |
"variable?\n", |
| 475 |
shapeFileName.c_str() ); |
| 476 |
painCave.severity = OOPSE_ERROR; |
| 477 |
painCave.isFatal = 1; |
| 478 |
simError(); |
| 479 |
} |
| 480 |
} |
| 481 |
|
| 482 |
// read in the shape types. |
| 483 |
|
| 484 |
// first grab the values in the ShapeInfo section |
| 485 |
findBegin( shapeFile, "ShapeInfo"); |
| 486 |
|
| 487 |
shapeFile.getline(inLine, MAXLEN); |
| 488 |
while( !shapeFile.eof() ) { |
| 489 |
// toss comment lines |
| 490 |
if( inLine[0] != '!' && inLine[0] != '#' ){ |
| 491 |
// end marks section completion |
| 492 |
if (isEndLine(inLine)) break; |
| 493 |
|
| 494 |
nTokens = countTokens(inLine, delim); |
| 495 |
if (nTokens != 0) { |
| 496 |
if (nTokens < 5) { |
| 497 |
sprintf( painCave.errMsg, |
| 498 |
"Not enough data on a ShapeInfo line in file: %s\n", |
| 499 |
shapeFileName.c_str() ); |
| 500 |
painCave.severity = OOPSE_ERROR; |
| 501 |
painCave.isFatal = 1; |
| 502 |
simError(); |
| 503 |
} else { |
| 504 |
token = strtok(inLine, delim); |
| 505 |
token = strtok(NULL, delim); |
| 506 |
st->setMass(atof(token)); |
| 507 |
token = strtok(NULL, delim); |
| 508 |
momInert(0,0) = atof(token); |
| 509 |
token = strtok(NULL, delim); |
| 510 |
momInert(1,1) = atof(token); |
| 511 |
token = strtok(NULL, delim); |
| 512 |
momInert(2,2) = atof(token); |
| 513 |
st->setI(momInert); |
| 514 |
} |
| 515 |
} |
| 516 |
} |
| 517 |
shapeFile.getline(inLine, MAXLEN); |
| 518 |
} |
| 519 |
|
| 520 |
// now grab the contact functions |
| 521 |
findBegin(shapeFile, "ContactFunctions"); |
| 522 |
functionVector.clear(); |
| 523 |
|
| 524 |
shapeFile.getline(inLine, MAXLEN); |
| 525 |
while( !shapeFile.eof() ) { |
| 526 |
// toss comment lines |
| 527 |
if( inLine[0] != '!' && inLine[0] != '#' ){ |
| 528 |
// end marks section completion |
| 529 |
if (isEndLine(inLine)) break; |
| 530 |
nTokens = countTokens(inLine, delim); |
| 531 |
if (nTokens != 0) { |
| 532 |
if (nTokens < 4) { |
| 533 |
sprintf( painCave.errMsg, |
| 534 |
"Not enough data on a ContactFunctions line in file: %s\n", |
| 535 |
shapeFileName.c_str() ); |
| 536 |
painCave.severity = OOPSE_ERROR; |
| 537 |
painCave.isFatal = 1; |
| 538 |
simError(); |
| 539 |
} else { |
| 540 |
// read in a spherical harmonic function |
| 541 |
token = strtok(inLine, delim); |
| 542 |
rsh = new RealSphericalHarmonic(); |
| 543 |
rsh->setL(atoi(token)); |
| 544 |
token = strtok(NULL, delim); |
| 545 |
rsh->setM(atoi(token)); |
| 546 |
token = strtok(NULL, delim); |
| 547 |
if (!strcasecmp("sin",token)) |
| 548 |
rsh->makeSinFunction(); |
| 549 |
else |
| 550 |
rsh->makeCosFunction(); |
| 551 |
token = strtok(NULL, delim); |
| 552 |
rsh->setCoefficient(atof(token)); |
| 553 |
|
| 554 |
functionVector.push_back(rsh); |
| 555 |
} |
| 556 |
} |
| 557 |
} |
| 558 |
shapeFile.getline(inLine, MAXLEN); |
| 559 |
} |
| 560 |
|
| 561 |
// pass contact functions to ShapeType |
| 562 |
|
| 563 |
st->setContactFuncs(functionVector); |
| 564 |
|
| 565 |
// now grab the range functions |
| 566 |
findBegin(shapeFile, "RangeFunctions"); |
| 567 |
functionVector.clear(); |
| 568 |
|
| 569 |
shapeFile.getline(inLine, MAXLEN); |
| 570 |
while( !shapeFile.eof() ) { |
| 571 |
// toss comment lines |
| 572 |
if( inLine[0] != '!' && inLine[0] != '#' ){ |
| 573 |
// end marks section completion |
| 574 |
if (isEndLine(inLine)) break; |
| 575 |
|
| 576 |
nTokens = countTokens(inLine, delim); |
| 577 |
if (nTokens != 0) { |
| 578 |
if (nTokens < 4) { |
| 579 |
sprintf( painCave.errMsg, |
| 580 |
"Not enough data on a RangeFunctions line in file: %s\n", |
| 581 |
shapeFileName.c_str() ); |
| 582 |
painCave.severity = OOPSE_ERROR; |
| 583 |
painCave.isFatal = 1; |
| 584 |
simError(); |
| 585 |
} else { |
| 586 |
|
| 587 |
// read in a spherical harmonic function |
| 588 |
token = strtok(inLine, delim); |
| 589 |
|
| 590 |
rsh = new RealSphericalHarmonic(); |
| 591 |
rsh->setL(atoi(token)); |
| 592 |
token = strtok(NULL, delim); |
| 593 |
rsh->setM(atoi(token)); |
| 594 |
token = strtok(NULL, delim); |
| 595 |
if (!strcasecmp("sin",token)) |
| 596 |
rsh->makeSinFunction(); |
| 597 |
else |
| 598 |
rsh->makeCosFunction(); |
| 599 |
token = strtok(NULL, delim); |
| 600 |
rsh->setCoefficient(atof(token)); |
| 601 |
|
| 602 |
functionVector.push_back(rsh); |
| 603 |
} |
| 604 |
} |
| 605 |
} |
| 606 |
shapeFile.getline(inLine, MAXLEN); |
| 607 |
} |
| 608 |
|
| 609 |
// pass range functions to ShapeType |
| 610 |
st->setRangeFuncs(functionVector); |
| 611 |
|
| 612 |
// finally grab the strength functions |
| 613 |
findBegin(shapeFile, "StrengthFunctions"); |
| 614 |
functionVector.clear(); |
| 615 |
|
| 616 |
shapeFile.getline(inLine, MAXLEN); |
| 617 |
while( !shapeFile.eof() ) { |
| 618 |
// toss comment lines |
| 619 |
if( inLine[0] != '!' && inLine[0] != '#' ){ |
| 620 |
// end marks section completion |
| 621 |
if (isEndLine(inLine)) break; |
| 622 |
|
| 623 |
nTokens = countTokens(inLine, delim); |
| 624 |
if (nTokens != 0) { |
| 625 |
if (nTokens < 4) { |
| 626 |
sprintf( painCave.errMsg, |
| 627 |
"Not enough data on a StrengthFunctions line in file: %s\n", |
| 628 |
shapeFileName.c_str() ); |
| 629 |
painCave.severity = OOPSE_ERROR; |
| 630 |
painCave.isFatal = 1; |
| 631 |
simError(); |
| 632 |
} else { |
| 633 |
|
| 634 |
// read in a spherical harmonic function |
| 635 |
token = strtok(inLine, delim); |
| 636 |
rsh = new RealSphericalHarmonic(); |
| 637 |
rsh->setL(atoi(token)); |
| 638 |
token = strtok(NULL, delim); |
| 639 |
rsh->setM(atoi(token)); |
| 640 |
token = strtok(NULL, delim); |
| 641 |
if (!strcasecmp("sin",token)) |
| 642 |
rsh->makeSinFunction(); |
| 643 |
else |
| 644 |
rsh->makeCosFunction(); |
| 645 |
token = strtok(NULL, delim); |
| 646 |
rsh->setCoefficient(atof(token)); |
| 647 |
|
| 648 |
functionVector.push_back(rsh); |
| 649 |
} |
| 650 |
} |
| 651 |
} |
| 652 |
shapeFile.getline(inLine, MAXLEN); |
| 653 |
} |
| 654 |
|
| 655 |
// pass strength functions to ShapeType |
| 656 |
st->setStrengthFuncs(functionVector); |
| 657 |
|
| 658 |
// we're done reading from this file |
| 659 |
shapeFile.close(); |
| 660 |
} |
| 661 |
|
| 662 |
double Shapes_FF::findLargestContactDistance(ShapeAtomType* st) { |
| 663 |
int i, j, nSteps; |
| 664 |
double theta, thetaStep, thetaMin, costheta; |
| 665 |
double phi, phiStep; |
| 666 |
double sigma, bs; |
| 667 |
|
| 668 |
nSteps = 16; |
| 669 |
|
| 670 |
thetaStep = M_PI / nSteps; |
| 671 |
thetaMin = thetaStep / 2.0; |
| 672 |
phiStep = thetaStep * 2.0; |
| 673 |
bs = 0.0; |
| 674 |
|
| 675 |
for (i = 0; i < nSteps; i++) { |
| 676 |
|
| 677 |
theta = thetaMin + i * thetaStep; |
| 678 |
costheta = cos(theta); |
| 679 |
|
| 680 |
for (j = 0; j < nSteps; j++) { |
| 681 |
|
| 682 |
phi = j*phiStep; |
| 683 |
|
| 684 |
sigma = st->getContactValueAt(costheta, phi); |
| 685 |
|
| 686 |
if (sigma > bs) bs = sigma; |
| 687 |
} |
| 688 |
} |
| 689 |
|
| 690 |
return bs; |
| 691 |
} |
| 692 |
|
| 693 |
|
| 694 |
double Shapes_FF::findCutoffDistance(ShapeAtomType* st) { |
| 695 |
int i, j, nSteps; |
| 696 |
double theta, thetaStep, thetaMin, costheta; |
| 697 |
double phi, phiStep; |
| 698 |
double sigma, range; |
| 699 |
double bigCut, tempCut; |
| 700 |
|
| 701 |
nSteps = 16; |
| 702 |
|
| 703 |
thetaStep = M_PI / nSteps; |
| 704 |
thetaMin = thetaStep / 2.0; |
| 705 |
phiStep = thetaStep * 2.0; |
| 706 |
bigCut = 0.0; |
| 707 |
|
| 708 |
for (i = 0; i < nSteps; i++) { |
| 709 |
|
| 710 |
theta = thetaMin + i * thetaStep; |
| 711 |
costheta = cos(theta); |
| 712 |
|
| 713 |
for (j = 0; j < nSteps; j++) { |
| 714 |
|
| 715 |
phi = j*phiStep; |
| 716 |
|
| 717 |
sigma = st->getContactValueAt(costheta, phi); |
| 718 |
range = st->getRangeValueAt(costheta, phi); |
| 719 |
|
| 720 |
// cutoff for a shape is taken to be (1.5*rangeVal + contactVal) |
| 721 |
tempCut = 1.5*range + sigma; |
| 722 |
|
| 723 |
if (tempCut > bigCut) bigCut = tempCut; |
| 724 |
} |
| 725 |
} |
| 726 |
|
| 727 |
return bigCut; |
| 728 |
} |
