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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 <string.h> |
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#include "types/TorsionStamp.hpp" |
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namespace oopse { |
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|
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< |
TorsionStamp::TorsionStamp(){ |
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< |
|
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< |
have_mbrs = 0; |
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< |
have_constraint = 0; |
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< |
|
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unhandled = NULL; |
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< |
have_extras = 0; |
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> |
TorsionStamp::TorsionStamp() { |
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DefineOptionalParameter(GhostVectorSource, "ghostVectorSource"); |
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} |
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|
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< |
TorsionStamp::~TorsionStamp(){ |
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|
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if( unhandled != NULL ) delete unhandled; |
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} |
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> |
TorsionStamp::~TorsionStamp() { |
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|
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void TorsionStamp::members( int the_a, int the_b, int the_c, int the_d ){ |
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|
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a = the_a; |
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b = the_b; |
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c = the_c; |
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d = the_d; |
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have_mbrs = 1; |
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} |
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|
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< |
void TorsionStamp::constrain( double the_constraint ){ |
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< |
|
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constraint = the_constraint; |
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have_constraint = 1; |
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void TorsionStamp::validate() { |
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DataHolder::validate(); |
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CheckParameter(GhostVectorSource, isNonNegative()); |
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} |
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|
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void TorsionStamp::assignString( char* lhs, char* 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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} |
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|
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void TorsionStamp::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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} |
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|
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void TorsionStamp::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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} |
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|
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char* TorsionStamp::checkMe(){ |
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|
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if( !have_mbrs ){ |
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return strdup( "TorsionStamp error. Torsion was not given members." ); |
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} |
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|
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return NULL; |
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} |
