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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 <iostream> |
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#include <stdlib.h> |
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#include <string.h> |
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#include "types/Component.hpp" |
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|
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Component::Component(){ |
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|
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start_array = NULL; |
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have_type = 0; |
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have_nMol = 0; |
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have_molFraction = 0; |
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have_start_array = 0; |
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namespace oopse { |
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Component::Component() : moleculeStamp_(NULL) { |
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DefineParameter(Type, "type"); |
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DefineParameter(NMol, "nMol"); |
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} |
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|
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Component::~Component(){ |
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|
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if( start_array != NULL ) free( start_array ); |
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} |
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Component::~Component() { |
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|
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int Component::assignString( char* lhs, char* rhs, char** err ){ |
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|
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char myErr[1000]; |
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|
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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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|
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else{ |
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sprintf(myErr, "Invalid assignment type for Component: %s = %s\n", lhs, rhs); |
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*err = strdup(myErr); |
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return 0; |
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} |
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|
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return 1; |
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} |
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|
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int Component::assignInt( char* lhs, int rhs, char** err ){ |
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|
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char myErr[1000]; |
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|
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if( !strcmp( lhs, "nMol" ) ){ |
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nMol = rhs; |
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have_nMol = 1; |
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} |
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|
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else if( !strcmp( lhs, "molFraction" ) ){ |
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if( rhs > 1 || rhs < 0 ){ |
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sprintf(myErr,"Component error. %d is an invalid molFraction. It must lie between 0 and 1\n",rhs); |
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*err = strdup(myErr); |
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return 0; |
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} |
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molFraction = rhs; |
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have_molFraction = 1; |
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} |
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|
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else{ |
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sprintf(myErr, "Invalid assignment type for Component: %s = %d\n", lhs, rhs); |
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*err = strdup(myErr); |
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return 0; |
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} |
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|
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return 1; |
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void Component::validate() { |
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CheckParameter(Type, isNotEmpty()); |
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CheckParameter(NMol, isPositive()); |
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} |
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|
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int Component::assignDouble( char* lhs, double rhs, char** err ){ |
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|
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char myErr[1000]; |
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|
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if( !strcmp( lhs, "molFraction" ) ){ |
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if( rhs > 1 || rhs < 0 ){ |
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sprintf(myErr,"Component error. %lf is an invalid molFraction. It must lie between 0 and 1\n",rhs); |
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*err = strdup(myErr); |
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return 0; |
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bool Component::findMoleculeStamp(const std::map<std::string, MoleculeStamp*>& molStamps) { |
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bool ret = false; |
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std::map<std::string, MoleculeStamp*>::const_iterator i; |
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i = molStamps.find(getType()); |
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if (i != molStamps.end()) { |
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moleculeStamp_ = i->second; |
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ret = true; |
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} |
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molFraction = rhs; |
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have_molFraction = 1; |
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} |
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|
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else if( !strcmp( lhs, "nMol" ) ){ |
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nMol = (int) rhs; |
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have_nMol = 1; |
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} |
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|
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else{ |
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sprintf(myErr, "Invalid assignment type for Component: %s = %lf\n", lhs, rhs); |
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*err = strdup(myErr); |
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return 0; |
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} |
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|
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return 1; |
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return ret; |
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} |
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|
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void Component::startIndex( int* the_start_array, int n_elements ){ |
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|
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start_array = the_start_array; |
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n_start = n_elements; |
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have_start_array = 1; |
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} |
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|
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char* Component::checkMe( void ){ |
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|
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if( !have_type ){ |
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return strdup( "type was not identified for the Component." ); |
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} |
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|
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return NULL; |
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} |
