Changeset 0275ad for src/Actions


Ignore:
Timestamp:
Feb 3, 2011, 9:59:57 AM (15 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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, Enhance_userguide, 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, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
Children:
9964ff, c14c78
Parents:
1ee3b8d
git-author:
Frederik Heber <heber@…> (01/07/11 00:15:49)
git-committer:
Frederik Heber <heber@…> (02/03/11 09:59:57)
Message:

Final step in Random numbers is done ...

Location:
src/Actions
Files:
6 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp

    r1ee3b8d r0275ad  
    2525#include "World.hpp"
    2626
    27 #include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
     27#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
     28#include "RandomNumbers/RandomNumberDistribution.hpp"
     29#include "RandomNumbers/RandomNumberDistribution_Parameters.hpp"
    2830
    2931#include <iostream>
    … …  
    4345  getParametersfromValueStorage();
    4446
    45   CommandSetRandomNumbersDistributionState *state =
    46       new CommandSetRandomNumbersDistributionState(
    47           RandomNumberGeneratorFactory::getInstance().getDistributionName(),
    48           params);
    49   RandomNumberGeneratorFactory::getInstance().setDistribution(params.distribution_type);
     47  // note down old type
     48  std::string oldtype = RandomNumberDistributionFactory::getInstance().getCurrentTypeName();
     49  DoLog(1) && (Log() << Verbose(1) << "Current distribution is " << oldtype << std::endl);
    5050
     51  // set the new default
     52  RandomNumberDistributionFactory::getInstance().setCurrentType(params.distribution_type);
    5153  DoLog(0) && (Log() << Verbose(0) << "Distribution of random number generator is now: "
    52       << RandomNumberGeneratorFactory::getInstance().getDistributionName() << std::endl);
     54      << RandomNumberDistributionFactory::getInstance().getCurrentTypeName() << std::endl);
    5355
    54   return Action::state_ptr(state);
     56  // note down old parameters
     57  RandomNumberDistribution_Parameters *oldparameters =
     58      RandomNumberDistributionFactory::getInstance().getPrototype().getParameterSet();
     59  // set each parameter (that is not -1);
     60  if (!params.parameters.isDefault()) {
     61    RandomNumberDistribution_Parameters *oldparameters =
     62        RandomNumberDistributionFactory::getInstance().getPrototype().getParameterSet();
     63    oldparameters->update(params.parameters);
     64    DoLog(1) && (Log() << Verbose(1) << "Changing prototype's parameters to "
     65        << params.parameters << "." << std::endl);
     66    RandomNumberDistributionFactory::getInstance().manipulatePrototype(*oldparameters);
     67  }
     68
     69  {
     70    RandomNumberDistribution_Parameters *currentparameters =
     71        RandomNumberDistributionFactory::getInstance().getPrototype().getParameterSet();
     72    DoLog(1) && (Log() << Verbose(1) << "Its parameters are: " << *currentparameters << std::endl);
     73    delete  currentparameters;
     74  }
     75
     76  CommandSetRandomNumbersDistributionState *newstate =
     77      new CommandSetRandomNumbersDistributionState(oldtype,*oldparameters,params);
     78  delete oldparameters;
     79  return Action::state_ptr(newstate);
    5580}
    5681
    … …  
    5883  CommandSetRandomNumbersDistributionState *state = assert_cast<CommandSetRandomNumbersDistributionState*>(_state.get());
    5984
     85  // note down old type for redo
     86  std::string newtype = RandomNumberDistributionFactory::getInstance().getCurrentTypeName();
     87  DoLog(1) && (Log() << Verbose(1) << "Newly set distribution was " << newtype << std::endl);
     88
     89  // note down old parameters for redo
     90  RandomNumberDistribution_Parameters *newparameters =
     91      RandomNumberDistributionFactory::getInstance().getPrototype().getParameterSet();
     92
     93  // set the new default
     94  RandomNumberDistributionFactory::getInstance().setCurrentType(state->old_distribution_type);
     95  DoLog(0) && (Log() << Verbose(0) << "Distribution of random number generator is again: "
     96      << RandomNumberDistributionFactory::getInstance().getCurrentTypeName() << std::endl);
     97
     98  // set each parameter back (that is not -1);
     99  if (!state->old_parameters.isDefault()) {
     100    DoLog(1) && (Log() << Verbose(1) << "Changing back prototype's parameters to "
     101        << state->old_parameters << "." << std::endl);
     102    RandomNumberDistributionFactory::getInstance().manipulatePrototype(state->old_parameters);
     103  }
     104
     105  {
     106    RandomNumberDistribution_Parameters *currentparameters =
     107        RandomNumberDistributionFactory::getInstance().getPrototype().getParameterSet();
     108    DoLog(1) && (Log() << Verbose(1) << "Its parameters are: " << *currentparameters << std::endl);
     109    delete  currentparameters;
     110  }
     111
    60112  CommandSetRandomNumbersDistributionState *newstate =
    61       new CommandSetRandomNumbersDistributionState(
    62           RandomNumberGeneratorFactory::getInstance().getDistributionName(),
    63           state->params);
    64   RandomNumberGeneratorFactory::getInstance().setDistribution(state->old_distribution_type);
    65 
    66   DoLog(0) && (Log() << Verbose(0) << "Distribution of random number generator is undone to: "
    67       << RandomNumberGeneratorFactory::getInstance().getDistributionName() << std::endl);
    68 
     113      new CommandSetRandomNumbersDistributionState(newtype,*newparameters,params);
     114  delete newparameters;
    69115  return Action::state_ptr(newstate);
    70116}

  • src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.def

    r1ee3b8d r0275ad  
    77
    88// all includes and forward declarations necessary for non-integral types below
    9 class MoleculeListClass;
     9#include "RandomNumbers/RandomNumberDistribution_Parameters.hpp"
    1010
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    1313// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    14 #define paramtypes (std::string)
    15 #define paramtokens ("set-random-number-distribution")
    16 #define paramdescriptions ("name of the distribution from boost::random")
    17 #undef paramdefaults
    18 #define paramreferences (distribution_type)
     14#define paramtypes (std::string)(class RandomNumberDistribution_Parameters)
     15#define paramtokens ("set-random-number-distribution")("random-number-distribution-parameters")
     16#define paramdescriptions ("name of the distribution from boost::random")("parameter set for requested distribution")
     17#define paramdefaults (NODEFAULT)("p=-1")
     18#define paramreferences (distribution_type)(parameters)
    1919
    20 #define statetypes (std::string)
    21 #define statereferences (old_distribution_type)
     20#define statetypes (std::string)(RandomNumberDistribution_Parameters)
     21#define statereferences (old_distribution_type)(old_parameters)
    2222
    2323// some defines for all the names, you may use ACTION, STATE and PARAMS

  • src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp

    r1ee3b8d r0275ad  
    2626
    2727#include "RandomNumbers/RandomNumberEngine.hpp"
     28#include "RandomNumbers/RandomNumberEngine_Parameters.hpp"
    2829#include "RandomNumbers/RandomNumberEngineFactory.hpp"
    2930
    3031#include <iostream>
    31 #include <fstream>
     32#include <sstream>
    3233#include <string>
    3334
    … …  
    4445  getParametersfromValueStorage();
    4546
    46   // create a new state for undo
    47   CommandSetRandomNumbersEngineState *state =
    48       new CommandSetRandomNumbersEngineState(
    49           RandomNumberEngineFactory::getInstance().getCurrentTypeName(),
    50           RandomNumberEngineFactory::getInstance().getPrototype().getseed(),
    51           params);
    52   // set new default
     47  // note down old type
     48  std::string oldtype = RandomNumberEngineFactory::getInstance().getCurrentTypeName();
     49  DoLog(1) && (Log() << Verbose(1) << "Current engine is " << oldtype << std::endl);
     50
     51  // set the new default
    5352  RandomNumberEngineFactory::getInstance().setCurrentType(params.engine_type);
    54   // set new seed if given, have to use ugly const_cast as prototype is not manipulable
    55   if (params.seed != -1) {
    56     RandomNumberEngine &engine =
    57         const_cast<RandomNumberEngine &>(
    58             RandomNumberEngineFactory::getInstance().getPrototype(params.engine_type)
    59             );
    60     engine.seed(params.seed);
     53  DoLog(0) && (Log() << Verbose(0) << "Engine of random number generator is now: "
     54      << RandomNumberEngineFactory::getInstance().getCurrentTypeName() << std::endl);
     55
     56  // note down old parameters
     57  RandomNumberEngine_Parameters *oldparameters =
     58      RandomNumberEngineFactory::getInstance().getPrototype().getParameterSet();
     59  // set each parameter (that is not -1);
     60  {
     61    std::stringstream input(params.parameters);
     62    RandomNumberEngine_Parameters *currentparameters =
     63        RandomNumberEngineFactory::getInstance().getPrototype().getParameterSet();
     64    input >> *currentparameters;  // add new values on top
     65    if (!currentparameters->isDefault()) {
     66      DoLog(1) && (Log() << Verbose(1) << "Changing prototype's parameters." << std::endl);
     67      RandomNumberEngineFactory::getInstance().manipulatePrototype(*currentparameters);
     68    }
     69    delete currentparameters;
    6170  }
    6271
    63   DoLog(0) && (Log() << Verbose(0) << "Default random number engine is now: "
    64       << RandomNumberEngineFactory::getInstance().getCurrentTypeName() << std::endl);
     72  {
     73    RandomNumberEngine_Parameters *currentparameters =
     74        RandomNumberEngineFactory::getInstance().getPrototype().getParameterSet();
     75    DoLog(1) && (Log() << Verbose(1) << "Its parameters are: " << *currentparameters << std::endl);
     76    delete  currentparameters;
     77  }
    6578
    66   return Action::state_ptr(state);
     79  std::stringstream output;
     80  output << *oldparameters;
     81  CommandSetRandomNumbersEngineState *newstate =
     82      new CommandSetRandomNumbersEngineState(oldtype,output.str(),params);
     83  delete oldparameters;
     84  return Action::state_ptr(newstate);
    6785}
    6886
    … …  
    7189      assert_cast<CommandSetRandomNumbersEngineState*>(_state.get());
    7290
    73   // create a new state for redo
    74   CommandSetRandomNumbersEngineState *newstate =
    75       new CommandSetRandomNumbersEngineState(
    76           RandomNumberEngineFactory::getInstance().getCurrentTypeName(),
    77           RandomNumberEngineFactory::getInstance().getPrototype().getseed(),
    78           state->params);
    79   // set new default
     91  // note down old type for redo
     92  std::string newtype = RandomNumberEngineFactory::getInstance().getCurrentTypeName();
     93  DoLog(1) && (Log() << Verbose(1) << "Newly set engine was " << newtype << std::endl);
     94
     95  // note down old parameters for redo
     96  RandomNumberEngine_Parameters *newparameters =
     97      RandomNumberEngineFactory::getInstance().getPrototype().getParameterSet();
     98
     99  // set the new default
    80100  RandomNumberEngineFactory::getInstance().setCurrentType(state->old_engine_type);
    81   RandomNumberEngine &engine = const_cast<RandomNumberEngine &>(
    82       RandomNumberEngineFactory::getInstance().getPrototype(state->params.engine_type)
    83     );
    84   // set new seed if given, have to use ugly const_cast as prototype is not manipulable
    85   if (state->params.seed != -1) {
    86     engine.seed(state->params.seed);
     101  DoLog(0) && (Log() << Verbose(0) << "Engine of random number generator is again: "
     102      << RandomNumberEngineFactory::getInstance().getCurrentTypeName() << std::endl);
     103
     104  // set each parameter back (that is not -1);
     105  {
     106    std::stringstream input(state->old_parameters);
     107    RandomNumberEngine_Parameters *currentparameters =
     108        RandomNumberEngineFactory::getInstance().getPrototype().getParameterSet();
     109    input >> *currentparameters;
     110    if (!currentparameters->isDefault()) {
     111      DoLog(1) && (Log() << Verbose(1) << "Changing prototype's parameters." << std::endl);
     112      RandomNumberEngineFactory::getInstance().manipulatePrototype(*currentparameters);
     113    }
     114    delete currentparameters;
    87115  }
    88116
    89   DoLog(0) && (Log() << Verbose(0) << "Default random number engine is undone to: "
    90       << RandomNumberEngineFactory::getInstance().getCurrentTypeName() << std::endl);
     117  {
     118    RandomNumberEngine_Parameters *currentparameters =
     119        RandomNumberEngineFactory::getInstance().getPrototype().getParameterSet();
     120    DoLog(1) && (Log() << Verbose(1) << "Its parameters are: " << *currentparameters << std::endl);
     121    delete  currentparameters;
     122  }
    91123
     124  std::stringstream output;
     125  output << *newparameters;
     126  CommandSetRandomNumbersEngineState *newstate =
     127      new CommandSetRandomNumbersEngineState(newtype,output.str(),params);
     128  delete newparameters;
    92129  return Action::state_ptr(newstate);
    93130}

  • src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.def

    r1ee3b8d r0275ad  
    77
    88// all includes and forward declarations necessary for non-integral types below
    9 class MoleculeListClass;
    109
    1110// i.e. there is an integer with variable name Z that can be found in
    1211// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    1312// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    14 #define paramtypes (std::string)(int)
    15 #define paramtokens ("set-random-number-engine")("random-number-seed")
     13#define paramtypes (std::string)(std::string)
     14#define paramtokens ("set-random-number-engine")("random-number-engine-parameters")
    1615#define paramdescriptions ("name of the pseudo-random engine from boost::random")("seed of the pseudo-random number sequence")
    17 #define paramdefaults (NODEFAULT)("-1")
    18 #define paramreferences (engine_type)(seed)
     16#define paramdefaults (NODEFAULT)("seed=-1")
     17#define paramreferences (engine_type)(parameters)
    1918
    20 #define statetypes (std::string)(int)
    21 #define statereferences (old_engine_type)(old_seed)
     19#define statetypes (std::string)(std::string)
     20#define statereferences (old_engine_type)(old_parameters)
    2221
    2322// some defines for all the names, you may use ACTION, STATE and PARAMS

  • src/Actions/ValueStorage.cpp

    r1ee3b8d r0275ad  
    3434#include "LinearAlgebra/RealSpaceMatrix.hpp"
    3535#include "LinearAlgebra/Vector.hpp"
     36#include "RandomNumbers/RandomNumberDistribution_Parameters.hpp"
    3637#include "atom.hpp"
    3738#include "Box.hpp"
    … …  
    145146          "ValueStorage::queryCurrentValue() - BoxVector in value map has only "+toString(i)+" components!");
    146147    }
     148  } else
     149    throw IllegalTypeException(__FILE__,__LINE__);
     150}
     151
     152void ValueStorage::queryCurrentValue(const char * name, class RandomNumberDistribution_Parameters &_T) {
     153  if (typeid( RandomNumberDistribution_Parameters ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
     154    std::istringstream stream(CurrentValueMap[name]);
     155    DoLog(0) && (Log() << Verbose(0) << "ValueStorage::queryCurrentValue() for "+toString(name)+" is "+CurrentValueMap[name]+"." << std::endl);
     156    CurrentValueMap.erase(name);
     157    stream >> _T;
     158    ASSERT(!stream.fail(),
     159        "ValueStorage::queryCurrentValue() - RandomNumberDistribution_Parameters in value map has only no components!");
    147160  } else
    148161    throw IllegalTypeException(__FILE__,__LINE__);
    … …  
    309322}
    310323
     324void ValueStorage::setCurrentValue(const char * name, class RandomNumberDistribution_Parameters &_T)
     325{
     326  if (typeid( RandomNumberDistribution_Parameters ) == *(OptionRegistry_instance.getOptionByName(name)->getType())){
     327    std::ostringstream stream;
     328    stream << _T;
     329    CurrentValueMap[name] = stream.str();
     330    DoLog(0) && (Log() << Verbose(0) << "ValueStorage::setCurrentValue() for "+toString(name)+" to "+stream.str()+"." << std::endl);
     331  } else
     332    throw IllegalTypeException(__FILE__,__LINE__);
     333}
     334
    311335void ValueStorage::setCurrentValue(const char * name, std::vector<const atom *>&_T)
    312336{

  • src/Actions/ValueStorage.hpp

    r1ee3b8d r0275ad  
    3838class molecule;
    3939class Vector;
     40class RandomNumberDistribution_Parameters;
    4041
    4142namespace po = boost::program_options;
    … …  
    4950 * I.e. this is the interface implemented in MapOfActions which both can safely rely on
    5051 * to store&retrieve/exchange values.
     52 *
     53 * \section <ValueStorage> (ValueStorage howto)
     54 *
     55 * If you ever need to add a particular class to the ValueStorage, do as follows:
     56 * -# add a specialized queryCurrentValue and setCurrentValue to the definition
     57 *    of ValueStorage.
     58 * -# implement both in the declaration of ValueStorage.
     59 * -# in the implementation either directly implement the serializing of the
     60 *    class' members to a stringstream or use an already implemented operator<<
     61 *    or operator<<, respectively.
     62 *
    5163 */
    5264class ValueStorage : public Singleton<ValueStorage> {
    … …  
    6274  void queryCurrentValue(const char * name, class Vector &_T);
    6375  void queryCurrentValue(const char * name, class BoxVector &_T);
     76  void queryCurrentValue(const char * name, class RandomNumberDistribution_Parameters &_T);
    6477  void queryCurrentValue(const char * name, std::vector<const atom *>&_T);
    6578  void queryCurrentValue(const char * name, std::vector<const element *>&_T);
    … …  
    106119  void setCurrentValue(const char * name, class Box &_T);
    107120  void setCurrentValue(const char * name, class Vector &_T);
     121  void setCurrentValue(const char * name, class RandomNumberDistribution_Parameters &_T);
    108122  void setCurrentValue(const char * name, std::vector<const atom *>&_T);
    109123  void setCurrentValue(const char * name, std::vector<const element *>&_T);
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