Changeset 6ac7ee for src/defs.hpp

Timestamp:

Feb 9, 2009, 5:24:10 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:

d8b94a

Parents:

124df1

git-author:

Frederik Heber <heber@…> (02/09/09 15:55:37)

git-committer:

Frederik Heber <heber@…> (02/09/09 17:24:10)

Message:

Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp
util/src/NanoCreator.c

Basically, this resulted from a lot of conversions two from spaces to one tab, which is my standard indentation. The mess was caused by eclipse auto-indenting. And in espack2:ConcaveHull was the new stuff, so all from ConcaveHull was replaced in case of doubt.
Additionally, vector had ofstream << operator instead ostream << ...

File:

• src/defs.hpp (modified) (4 diffs, 1 prop)

src/defs.hpp

@@ -10 +10 @@
 using namespace std;
 
-#define MYEPSILON 1e-13   //!< machine epsilon precision
-#define NDIM  3   //!< number of spatial dimensions
-#define MAX_ELEMENTS 128  //!< maximum number of elements for certain lookup tables 
-#define AtomicLengthToAngstroem  0.52917721 //!< conversion factor from atomic length/bohrradius to angstroem
-#define BONDTHRESHOLD 0.5   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii 
-#define AtomicEnergyToKelvin 315774.67  //!< conversion factor from atomic energy to kelvin via boltzmann factor
+#define MYEPSILON 1e-13  //!< machine epsilon precision
+#define NDIM    3        //!< number of spatial dimensions
+#define MAX_ELEMENTS 128        //!< maximum number of elements for certain lookup tables 
+#define AtomicLengthToAngstroem 0.52917721 //!< conversion factor from atomic length/bohrradius to angstroem
+#define BONDTHRESHOLD 0.5        //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii 
+#define AtomicEnergyToKelvin 315774.67  //!< conversion factor from atomic energy to kelvin via boltzmann factor
 #define VERSIONSTRING "v1.0"
 
@@ -24 +24 @@
 enum EdgeType { Undetermined, TreeEdge, BackEdge }; //!< edge type in a graph after Depth-First-Search analysis.
 
-enum Shading { white, lightgray, darkgray, black };  //!< color in Breadth-First-Search analysis
+enum Shading { white, lightgray, darkgray, black };     //!< color in Breadth-First-Search analysis
 
-//enum CutCyclicBond { KeepBond,  SaturateBond }; //!< Saturation scheme either atom- or bondwise 
+//enum CutCyclicBond { KeepBond,        SaturateBond }; //!< Saturation scheme either atom- or bondwise 
 
 // Specifting whether a value in the parameter file must be specified or is optional
-enum necessity { optional,    //!< parameter is optional, if not given sensible value is chosen
-                 critical     //!< parameter must be given or programme won't initiate
-               };
+enum necessity { optional,              //!< parameter is optional, if not given sensible value is chosen
+                                                                 critical                //!< parameter must be given or programme won't initiate
+                                                         };
 
 // Specifying the status of the on command line given config file
@@ -43 +43 @@
 
 // various standard filenames
-#define DEFAULTCONFIG "main_pcp_linux"    //!< default filename of config file
-#define CONVEXENVELOPE "ConvexEnvelope.dat"    //!< default filename of convex envelope tecplot data file
-#define KEYSETFILE "KeySets.dat"    //!< default filename of BOSSANOVA key sets file
-#define ADJACENCYFILE "Adjacency.dat"    //!< default filename of BOSSANOVA adjacancy file
-#define TEFACTORSFILE "TE-Factors.dat"    //!< default filename of BOSSANOVA total energy factors file
-#define FORCESFILE "Forces-Factors.dat"    //!< default filename of BOSSANOVA force factors file
-#define HCORRECTIONSUFFIX "Hcorrection.dat"    //!< default filename of BOSSANOVA H correction file (unwanted saturation interaction)
-#define FITCONSTANTSUFFIX "FitConstant.dat"   //!< suffix of default filename of BOSSANOVA fit constants file (unwanted saturation interaction)
-#define SHIELDINGSUFFIX "sigma_all.csv"                //!< default filename of BOSSANOVA shieldings file
-#define SHIELDINGPASSUFFIX "sigma_all_PAS.csv"                 //!< default filename of BOSSANOVA shieldings PAS file
-#define ORDERATSITEFILE "OrderAtSite.dat"    //!< default filename of BOSSANOVA Bond Order at each atom file
-#define ENERGYPERFRAGMENT "EnergyPerFragment"    //!< default filename of BOSSANOVA Energy contribution Per Fragment file
-#define FRAGMENTPREFIX "BondFragment"    //!< default filename prefix of BOSSANOVA fragment config and directories 
-#define STANDARDCONFIG "unknown.conf"    //!< default filename of standard config file
-#define STANDARDELEMENTSDB "elements.db"    //!< default filename of elements data base with masses, Z, VanDerWaals radii, ...
-#define STANDARDVALENCEDB "valence.db"    //!< default filename of valence number per element database
-#define STANDARDORBITALDB "orbitals.db"    //!< default filename of orbitals per element database
-#define STANDARDHBONDDISTANCEDB "Hbonddistance.db"    //!< default filename of typial bond distance to hydrogen database
-#define STANDARDHBONDANGLEDB "Hbondangle.db"    //!< default filename of typial bond angle to hydrogen database
+#define DEFAULTCONFIG "main_pcp_linux"          //!< default filename of config file
+#define CONVEXENVELOPE "ConvexEnvelope.dat"             //!< default filename of convex envelope tecplot data file
+#define KEYSETFILE "KeySets.dat"                //!< default filename of BOSSANOVA key sets file
+#define ADJACENCYFILE "Adjacency.dat"           //!< default filename of BOSSANOVA adjacancy file
+#define TEFACTORSFILE "TE-Factors.dat"          //!< default filename of BOSSANOVA total energy factors file
+#define FORCESFILE "Forces-Factors.dat"         //!< default filename of BOSSANOVA force factors file
+#define HCORRECTIONSUFFIX "Hcorrection.dat"             //!< default filename of BOSSANOVA H correction file (unwanted saturation interaction)
+#define FITCONSTANTSUFFIX "FitConstant.dat"      //!< suffix of default filename of BOSSANOVA fit constants file (unwanted saturation interaction)
+#define SHIELDINGSUFFIX "sigma_all.csv"                                                         //!< default filename of BOSSANOVA shieldings file
+#define SHIELDINGPASSUFFIX "sigma_all_PAS.csv"                                                           //!< default filename of BOSSANOVA shieldings PAS file
+#define ORDERATSITEFILE "OrderAtSite.dat"               //!< default filename of BOSSANOVA Bond Order at each atom file
+#define ENERGYPERFRAGMENT "EnergyPerFragment"           //!< default filename of BOSSANOVA Energy contribution Per Fragment file
+#define FRAGMENTPREFIX "BondFragment"           //!< default filename prefix of BOSSANOVA fragment config and directories 
+#define STANDARDCONFIG "unknown.conf"           //!< default filename of standard config file
+#define STANDARDELEMENTSDB "elements.db"                //!< default filename of elements data base with masses, Z, VanDerWaals radii, ...
+#define STANDARDVALENCEDB "valence.db"          //!< default filename of valence number per element database
+#define STANDARDORBITALDB "orbitals.db"         //!< default filename of orbitals per element database
+#define STANDARDHBONDDISTANCEDB "Hbonddistance.db"              //!< default filename of typial bond distance to hydrogen database
+#define STANDARDHBONDANGLEDB "Hbondangle.db"            //!< default filename of typial bond angle to hydrogen database
 
 // some values
@@ -68 +68 @@
 
 
-#define UPDATECOUNT 10  //!< update ten sites per BOSSANOVA interval
+#define UPDATECOUNT 10  //!< update ten sites per BOSSANOVA interval
 
 #endif /*DEFS_HPP_*/