Changeset 1b2aa1 for molecuilder/src/defs.hpp

Timestamp:

Jul 23, 2009, 12:14:13 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

f39735

Parents:

a41b50

Message:

Fix indentation from tab to two spaces.

The trouble was caused at the merge e08f45e4539ffcc30e039dec5606cf06b45ab6be. Seemingly, I thought eclipse had pulled some shit which i didn't

File:

• molecuilder/src/defs.hpp (modified) (4 diffs)

molecuilder/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_*/