Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        AddingActions_SaveParseParticleParameters
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_ParticleName_to_Atom
        Adding_StructOpt_integration_tests
        AtomFragments
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        CombiningParticlePotentialParsing
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
        Disabling_MemDebug
        Docu_Python_wait
        EmpiricalPotential_contain_HomologyGraph
        EmpiricalPotential_contain_HomologyGraph_documentation
        Enable_parallel_make_install
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        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_BoundInBox_CenterInBox_MoleculeActions
        Fix_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_PopActions
        Fix_QtFragmentList_sorted_selection
        Fix_Restrictedkeyset_FragmentMolecule
        Fix_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        Fix_fitting_potentials
        Fixes
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        FragmentAction_writes_AtomFragments
        FragmentMolecule_checks_bonddegrees
        GeometryObjects
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        Gui_displays_atomic_force_velocity
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        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
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        MoreRobust_FragmentAutomation
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PdbParser_setsAtomName
        PythonUI_with_named_parameters
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        RotateToPrincipalAxisSystem_UndoRedo
        SaturateAtoms_findBestMatching
        SaturateAtoms_singleDegree
        StoppableMakroAction
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        TremoloParser_IncreasedPrecision
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        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since b3b228 was             41a467, checked in by Frederik Heber <heber@…>, 14 years ago | 
        
          | 
LARGE: config class is now just a tiny container.
 this was loooooobg overdue. Config.cpp contained remnants from parsing pcp
files and much else. Also fragmentation depended on it. Since refactoring
of MoleculeListClass and the fragmentation, we don't need it anymore.
helper functions ParseForParameters(), LoadMolecule() extracted into new
module PcpParser_helper.
config class now just contains 4 variables that are generally required
(especially IsAngstroem) and they should probably remain with the world.
removed some places where config.hpp was no unnecessarily included.
Moved ConfigFileBuffer.* over to subfolder src/Parser/ where it rather
belongs (associated with PcpParser).
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            931 bytes | 
      
      
| Line |  | 
|---|
| 1 | /* | 
|---|
| 2 | * PcpParser_helper.hpp | 
|---|
| 3 | * | 
|---|
| 4 | *  Created on: Oct 27, 2011 | 
|---|
| 5 | *      Author: heber | 
|---|
| 6 | */ | 
|---|
| 7 |  | 
|---|
| 8 | #ifndef PCPPARSER_HELPER_HPP_ | 
|---|
| 9 | #define PCPPARSER_HELPER_HPP_ | 
|---|
| 10 |  | 
|---|
| 11 | // include config.h | 
|---|
| 12 | #ifdef HAVE_CONFIG_H | 
|---|
| 13 | #include <config.h> | 
|---|
| 14 | #endif | 
|---|
| 15 |  | 
|---|
| 16 | #include <string> | 
|---|
| 17 |  | 
|---|
| 18 | class ConfigFileBuffer; | 
|---|
| 19 | class molecule; | 
|---|
| 20 | class periodentafel; | 
|---|
| 21 |  | 
|---|
| 22 | int ParseForParameter(const int verbose, ifstream * const file, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical); | 
|---|
| 23 | int ParseForParameter(const int verbose, struct ConfigFileBuffer * const FileBuffer, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical); | 
|---|
| 24 | void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing); | 
|---|
| 25 |  | 
|---|
| 26 |  | 
|---|
| 27 | #endif /* PCPPARSER_HELPER_HPP_ */ | 
|---|
       
      
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