Changeset edb93c

Timestamp:

Aug 3, 2009, 3:26:32 PM (16 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:

ab1932

Parents:

cd4ccc

Message:

Some minor fixes with regards to what needs to be included where and not more.

Location:

src

Files:

• bond.cpp (modified) (1 diff)
• bond.hpp (modified) (1 diff)
• boundary.cpp (modified) (1 diff)
• boundary.hpp (modified) (3 diffs)
• config.hpp (modified) (1 diff)
• helpers.hpp (modified) (1 diff)
• linkedcell.cpp (modified) (1 diff)
• molecules.hpp (modified) (3 diffs)
• vector.cpp (modified) (1 diff)

src/bond.cpp

@@ -6 +6 @@
 
 #include "bond.hpp"
-
 
 /***************************************** Functions for class bond ********************************/

src/bond.hpp

@@ -15 +15 @@
 #include <config.h>
 #endif
-
 
 #include "atom.hpp"

src/boundary.cpp

@@ +1 @@
+/** \file boundary.hpp
+ *
+ * Implementations and super-function for envelopes
+ */
+
+
 #include "boundary.hpp"
 

src/boundary.hpp

@@ -9 +9 @@
 // STL headers
 #include <map>
-#include <set>
-#include <deque>
 
 #include "config.hpp"
@@ -16 +14 @@
 #include "molecules.hpp"
 #include "tesselation.hpp"
-#include "tesselationhelpers.hpp"
 
 #define DEBUG 1
@@ -26 +23 @@
 #define Raster3DSuffix ".r3d"
 #define VRMLSUffix ".wrl"
+
+#define DistancePair pair < double, atom* >
+#define DistanceMap multimap < double, atom* >
+#define DistanceTestPair pair < DistanceMap::iterator, bool>
+
+#define Boundaries map <double, DistancePair >
+#define BoundariesPair pair<double, DistancePair >
+#define BoundariesTestPair pair< Boundaries::iterator, bool>
 
 double VolumeOfConvexEnvelope(ofstream *out, class Tesselation *TesselStruct, class config *configuration);

src/config.hpp

@@ -15 +15 @@
 #include <config.h>
 #endif
-
 
 #include "molecules.hpp"

src/helpers.hpp

@@ -20 +20 @@
 #include <math.h>
 #include <string>
-#include <string.h>
-#include <stdio.h>
-#include <stdlib.h>
-#include <time.h>
 
 #include "defs.hpp"

src/linkedcell.cpp

@@ +1 @@
+/** \file linkedcell.cpp
+ *
+ * Function implementations for the class LinkedCell.
+ *
+ */
+
+
 #include "linkedcell.hpp"
 #include "molecules.hpp"

src/molecules.hpp

@@ -18 +18 @@
 #include <gsl/gsl_randist.h>
 
-// STL headers
+//// STL headers
 #include <map>
 #include <set>
@@ -28 +28 @@
 #include "bond.hpp"
 #include "element.hpp"
-#include "helpers.hpp"
 #include "linkedcell.hpp"
 #include "parser.hpp"
@@ -50 +49 @@
 #define GraphTestPair pair<Graph::iterator, bool>
 
+#define MoleculeList list <molecule *>
+#define MoleculeListTest pair <MoleculeList::iterator, bool>
+
 #define DistancePair pair < double, atom* >
 #define DistanceMap multimap < double, atom* >
 #define DistanceTestPair pair < DistanceMap::iterator, bool>
 
-#define Boundaries map <double, DistancePair >
-#define BoundariesPair pair<double, DistancePair >
-#define BoundariesTestPair pair< Boundaries::iterator, bool>
-
-#define MoleculeList list <molecule *>
-#define MoleculeListTest pair <MoleculeList::iterator, bool>
-
-#define LinkedAtoms list <atom *>
+
+//#define LinkedAtoms list <atom *>
 
 /******************************** Some small functions and/or structures **********************************/

src/vector.cpp

@@ -4 +4 @@
  *
  */
+
 
 #include "molecules.hpp"