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#ifndef __TORSIONSTAMP_H__ |
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#define __TORSIONSTAMP_H__ |
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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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#ifndef TYPES_TORSIONSTAMP_HPP |
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#define TYPES_TORSIONSTAMP_HPP |
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#include "types/DataHolder.hpp" |
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#include "utils/Tuple.hpp" |
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namespace oopse { |
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class TorsionStamp : public DataHolder { |
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DeclareParameter(GhostVectorSource, int); |
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public: |
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|
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#include "io/LinkedAssign.hpp" |
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TorsionStamp(); |
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virtual ~TorsionStamp(); |
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|
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int getMemberAt( int index ) {return members_.at(index);} |
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int getNMembers() {return members_.size();} |
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std::vector<int> getMembers() {return members_;} |
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bool setMembers(const std::vector<int>& members) { |
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members_ = members; |
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bool ret = false; |
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if (members_.size() == 4 || members_.size() == 3) { |
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ret = true; |
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} |
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return ret; |
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} |
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|
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class TorsionStamp{ |
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bool setMembers(IntTuple4 tuple) { |
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members_.push_back(tuple.first); |
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members_.push_back(tuple.second); |
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members_.push_back(tuple.third); |
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members_.push_back(tuple.fourth); |
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return true; |
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} |
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virtual void validate(); |
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|
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public: |
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TorsionStamp(); |
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~TorsionStamp(); |
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|
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void assignString( char* lhs, char* rhs ); |
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void assignDouble( char* lhs, double rhs ); |
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void assignInt( char* lhs, int rhs ); |
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void members( int a, int b, int c, int d ); |
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void constrain( double constraint ); |
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char* checkMe( void ); |
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|
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int getA( void ){ return a; } |
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int getB( void ){ return b; } |
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int getC( void ){ return c; } |
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int getD( void ){ return d; } |
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|
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int haveExtras( void ) { return have_extras; } |
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LinkedAssign* getExtras( void ) { return unhandled; } |
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|
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private: |
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|
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int a, b, c, d; //the members |
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double constraint; |
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short int have_mbrs, have_constraint; |
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|
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LinkedAssign* unhandled; // the unhandled assignments |
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short int have_extras; |
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private: |
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|
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std::vector<int> members_; |
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}; |
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|
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} |
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#endif |
