Add_FitFragmentPartialChargesAction
        Fix_ChargeSampling_PBC
        Fix_FitPartialCharges
      
      
        
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            Last change
 on this file since eca3b6 was             a44d70, checked in by Frederik Heber <heber@…>, 9 years ago           | 
        
        
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Placed all TREMOLO Potential parsing into distinct structure. 
 
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            File size:
            1.0 KB
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| 1 | /*
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| 2 |  * TremoloPotentialFileParser.hpp
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| 3 |  *
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| 4 |  *  Created on: Mar 9, 2016
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| 5 |  *      Author: heber
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| 6 |  */
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| 7 | 
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| 8 | 
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| 9 | #ifndef TREMOLOPOTENTIALFILEPARSER_HPP_
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| 10 | #define TREMOLOPOTENTIALFILEPARSER_HPP_
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| 11 | 
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 | 
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| 17 | #include <istream>
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| 18 | #include <set>
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| 19 | 
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| 20 | #include "Potentials/TremoloPotentialTypes.hpp"
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| 21 | 
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| 22 | /** This structure is a case for some static functions to parse Particles
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| 23 |  * and EmpiricalPotentials from TREMOLO potentials files.
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| 24 |  */
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| 25 | struct TremoloPotentialFileParser
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| 26 | {
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| 27 |   typedef std::set<TremoloPotentialTypes::tokentype_t> allowed_types_t;
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| 28 | 
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| 29 |   /** Parse Particle records from a given \a _stream.
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| 30 |    *
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| 31 |    * \param _stream stream to parse from
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| 32 |    * \return true - streaming successful, else - failure
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| 33 |    */
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| 34 |   static bool parseParticles(std::istream &_stream);
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| 35 | 
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| 36 |   /** Parse EmpiricalPotential records from a given \a _stream.
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| 37 |    *
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| 38 |    * \param _stream stream to parse from
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| 39 |    * \return true - streaming successful, else - failure
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| 40 |    */
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| 41 |   static bool parsePotentials(std::istream &_stream);
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| 42 | };
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| 43 | 
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| 44 | 
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| 45 | #endif /* TREMOLOPOTENTIALFILEPARSER_HPP_ */
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