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* @file SimCreator.hpp |
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* @author tlin |
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* @date 11/02/2004 |
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– |
* @time 12:126am |
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* @version 1.0 |
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*/ |
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#include "primitives/Molecule.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "io/Globals.hpp" |
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< |
#include "UseTheForce/ForceField.hpp" |
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> |
#include "brains/ForceField.hpp" |
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namespace OpenMD { |
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/** |
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* Setup Simulation |
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* @return a pointer to SimInfo |
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< |
* @param mdfile the meta-data file name |
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> |
* @param mdFileName the meta-data file name |
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> |
* @param loadInitCoords should the initial coordinates be loaded from a file? |
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*/ |
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SimInfo* createSim(const std::string & mdFileName, bool loadInitCoords = true); |
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/** |
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* Parses the meta-data file |
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< |
* @param mdfile |
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< |
* @return simParams |
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> |
* @param mdFileName the meta-data file name |
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> |
* @param rawMetaData the raw meta-data stream |
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> |
* @param mdFileVersion the version of code used to create the meta-data file |
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> |
* @param metaDataStartingLine the starting line of the meta-data block |
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> |
* @return a pointer to the simulation parameters in a #Globals object |
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*/ |
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Globals* parseFile(std::istream& rawMetaData, const std::string& mdFileName, int mdFileVersion, int metaDataStartingLine); |
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