Changeset cc6e5c for src/Python/getDomainVolume.cpp

Timestamp:

May 20, 2014, 8:47:10 AM (11 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, 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:

975b83

Parents:

0d4168

git-author:

Frederik Heber <heber@…> (09/28/13 00:59:47)

git-committer:

Frederik Heber <heber@…> (05/20/14 08:47:10)

Message:

Replaced Reactions by simple function exported to pyMoleCuilder.

• Reactions are a bad idea from the start, calculations do not need to be undone. Hence, why make them into an Action that is specifically undoable?
• removed all Reaction..-related files.
• removed ActinQueue::getLastAction().
• removed CalculateBoundingBoxAction, CalculateCellVolumeAction, and CalculateMolarMassAction, replaced by small function in Python folder.
• TESTFIX: removed associated regression tests in Analysis.
• modified boxmaker.py.in as names of functions changed.
• removed Actions/pyMoleCuilder.cpp, is redunant with PythonScripting_impl.hpp.

File:

• src/Python/getDomainVolume.cpp (moved) (moved from src/Actions/AnalysisAction/CalculateCellVolumeAction.cpp ) (5 diffs)

src/Python/getDomainVolume.cpp

@@ -2 +2 @@
  * Project: MoleCuilder
  * Description: creates and alters molecular systems
- * Copyright (C)  2010-2012 University of Bonn. All rights reserved.
+ * Copyright (C)  2013 Frederik Heber. All rights reserved.
  * 
  *
@@ -22 +22 @@
 
 /*
- * CalculateCellVolumeAction.cpp
+ * getDomainVolume.cpp
  *
- *  Created on: Oct 12, 2011
+ *  Created on: Sep 28, 2013
  *      Author: heber
  */
@@ -35 +35 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include "modules.hpp"
+
 #include "CodePatterns/Log.hpp"
 
@@ -41 +43 @@
 #include "World.hpp"
 
-#include <iostream>
 #include <string>
 
-#include "CalculateCellVolumeAction.hpp"
-
-using namespace MoleCuilder;
-
-// and construct the stuff
-#include "CalculateCellVolumeAction.def"
-#include "Reaction_impl_pre.hpp"
-
-#include "Reaction_impl.hpp"
-
-/** =========== define the function ====================== */
-double * AnalysisCalculateCellVolumeAction::doCalc() {
+double MoleCuilder::detail::module_getDomainVolume() {
   // calculate volume from Box
   Box &B = World::getInstance().getDomain();
@@ -63 +53 @@
   LOG(0, "RESULT: The current box volume is " << volume << ".");
 
-  return (new double(volume));
+  return volume;
 }
-/** =========== end of function ====================== */