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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 "types/AtomStamp.hpp" |
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|
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AtomStamp::AtomStamp(){ |
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|
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unhandled = NULL; |
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have_position = 0; |
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have_orientation = 0; |
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have_type = 0; |
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have_extras = 0; |
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namespace oopse { |
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AtomStamp::AtomStamp(int index) : havePos_(false), haveOrt_(false), index_(index) { |
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DefineParameter(Type, "type"); |
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} |
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|
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AtomStamp::~AtomStamp(){ |
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|
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if( unhandled != NULL ) delete unhandled; |
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bool AtomStamp::setPosition(const std::vector<double>& pos) { |
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bool ret = false; |
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if (pos.size() == 3) { |
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position_[0] = pos[0]; |
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position_[1] = pos[1]; |
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position_[2] = pos[2]; |
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havePos_ = true; |
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}else { |
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std::cout << "invalid position\n"; |
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} |
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return ret; |
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} |
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|
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void AtomStamp::setPosition( double x, double y, double z ){ |
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|
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pos[0] = x; |
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pos[1] = y; |
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pos[2] = z; |
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|
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have_position = 1; |
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bool AtomStamp::setOrientation(const std::vector<double>& ort) { |
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bool ret = false; |
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if (ort.size() == 3) { |
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position_[0] = ort[0]; |
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position_[1] = ort[1]; |
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position_[2] = ort[2]; |
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haveOrt_ = true; |
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}else { |
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std::cout << "invalid orientation\n"; |
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} |
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|
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return ret; |
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} |
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|
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void AtomStamp::setOrientation( double phi, double theta, double psi ){ |
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AtomStamp* AtomStamp::getNextBondedAtom() { |
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|
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ornt[0] = phi; |
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ornt[1] = theta; |
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ornt[2] = psi; |
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|
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have_orientation = 1; |
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} |
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|
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char* AtomStamp::assignString( char* lhs, char* rhs ){ |
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|
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if( !strcmp( lhs, "type" ) ){ |
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strcpy( type, rhs ); |
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have_type = 1; |
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} |
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else{ |
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if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs ); |
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else unhandled->add( lhs, rhs ); |
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have_extras = 1; |
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} |
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return NULL; |
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void AtomStamp::validate() { |
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DataHolder::validate(); |
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CheckParameter(Type, isNotEmpty()); |
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} |
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|
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char* AtomStamp::assignDouble( char* lhs, double rhs ){ |
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|
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if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs ); |
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else unhandled->add( lhs, rhs ); |
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have_extras = 1; |
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return NULL; |
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} |
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|
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char* AtomStamp::assignInt( char* lhs, int rhs ){ |
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|
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if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs ); |
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else unhandled->add( lhs, rhs ); |
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have_extras = 1; |
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return NULL; |
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} |
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|
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char* AtomStamp::checkMe( void ){ |
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|
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if( !have_type ){ |
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return strdup( "AtomStamp error. Atom was untyped." ); |
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} |
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return NULL; |
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} |
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} |
