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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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> |
* 1. 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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> |
* 2. 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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* 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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+ |
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
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* research, please cite the appropriate papers when you publish your |
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+ |
* work. Good starting points are: |
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+ |
* |
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+ |
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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+ |
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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+ |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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* |
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* ParameterManager.hpp |
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– |
* OOPSE-2.0 |
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* |
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* Created by Charles F. Vardeman II on 11/16/05. |
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* @author Charles F. Vardeman II |
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* @version $Id: ParameterManager.hpp,v 1.5 2008-10-22 20:01:49 gezelter Exp $ |
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* @version $Id$ |
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* |
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*/ |
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|
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#define UTILS_PARAMETERMANAGER_HPP |
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|
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#include <iostream> |
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#include <cstdio> |
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|
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#include <stdlib.h> |
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#include <vector> |
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template<typename T> static bool convert(T, RepType&){return false;} |
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template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} |
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static bool convert(std::string v, RepType& r) { |
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oopse::toLower(v); |
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OpenMD::toLower(v); |
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bool result = false; |
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if (v == "true") { |
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r = true; |
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template<typename T> static RepType convert(T v) {RepType tmp; convert(v,tmp);return tmp;} |
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static bool convert(RepType v, RepType& r) {r=v; return true;} |
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static bool convert(std::string v, RepType& r) { |
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oopse::StringTokenizer tokenizer(v," ;,\t\n\r"); |
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OpenMD::StringTokenizer tokenizer(v," ;,\t\n\r"); |
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if (tokenizer.countTokens() == 2) { |
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int atom1 = tokenizer.nextTokenAsInt(); |
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int atom2 = tokenizer.nextTokenAsInt(); |
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sprintf(painCave.errMsg, |
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"ParameterManager Error: " |
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"Not enough tokens to make pair!\n"); |
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painCave.severity = OOPSE_ERROR; |
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> |
painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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parameters_.insert(std::map<std::string, ParameterBase*>::value_type(std::string(KEYWORD), static_cast<ParameterBase*>(&NAME))); |
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|
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#define CheckParameter(NAME, CONSTRAINT) \ |
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if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} } |
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> |
if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OPENMD_ERROR; simError();} } |
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