Changeset 0d0316

Timestamp:

Apr 6, 2011, 1:50:41 PM (14 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:

5605793

Parents:

67acff

git-author:

Frederik Heber <heber@…> (04/01/11 13:36:59)

git-committer:

Frederik Heber <heber@…> (04/06/11 13:50:41)

Message:

Removed FixedDigitNumber from Helpers/helpers.

• is now inlined function with MoleculeListClass and parser's MatrixContainer.

Location:

src

Files:

• Helpers/helpers.cpp (modified) (1 diff)
• Helpers/helpers.hpp (modified) (1 diff)
• moleculelist.cpp (modified) (1 diff)
• parser.cpp (modified) (1 diff)

src/Helpers/helpers.cpp

@@ -27 +27 @@
 
 
-/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
- * \param FragmentNumber total number of fragments to determine necessary number of digits
- * \param digits number to create with 0 prefixed
- * \return allocated(!) char array with number in digits, ten base.
- */
-char *FixedDigitNumber(const int FragmentNumber, const int digits)
-{
-  char *returnstring;
-  int number = FragmentNumber;
-  int order = 0;
-  while (number != 0) { // determine number of digits needed
-    number = (int)floor(((double)number / 10.));
-    order++;
-    //Log() << Verbose(0) << "Number is " << number << ", order is " << order << "." << endl;
-  }
-  // allocate string
-  returnstring = new char[order + 2];
-  // terminate  and fill string array from end backward
-  returnstring[order] = '\0';
-  number = digits;
-  for (int i=order;i--;) {
-    returnstring[i] = '0' + (char)(number % 10);
-    number = (int)floor(((double)number / 10.));
-  }
-  //Log() << Verbose(0) << returnstring << endl;
-  return returnstring;
-};
-
 /**
  * Calls exit(255).

src/Helpers/helpers.hpp

@@ -25 +25 @@
 /********************************************** helpful functions *********************************/
 
-char *FixedDigitNumber(const int FragmentNumber, const int digits);
 void performCriticalExit();
 

src/moleculelist.cpp

@@ -243 +243 @@
     DoLog(0) && (Log() << Verbose(0) << *ListRunner << "\t");
   DoLog(0) && (Log() << Verbose(0) << endl);
+};
+
+/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
+ * \param FragmentNumber total number of fragments to determine necessary number of digits
+ * \param digits number to create with 0 prefixed
+ * \return allocated(!) char array with number in digits, ten base.
+ */
+inline char *FixedDigitNumber(const int FragmentNumber, const int digits)
+{
+  char *returnstring;
+  int number = FragmentNumber;
+  int order = 0;
+  while (number != 0) { // determine number of digits needed
+    number = (int)floor(((double)number / 10.));
+    order++;
+    //Log() << Verbose(0) << "Number is " << number << ", order is " << order << "." << endl;
+  }
+  // allocate string
+  returnstring = new char[order + 2];
+  // terminate  and fill string array from end backward
+  returnstring[order] = '\0';
+  number = digits;
+  for (int i=order;i--;) {
+    returnstring[i] = '0' + (char)(number % 10);
+    number = (int)floor(((double)number / 10.));
+  }
+  //Log() << Verbose(0) << returnstring << endl;
+  return returnstring;
 };
 

src/parser.cpp

@@ -61 +61 @@
   line << argv[1] << FRAGMENTPREFIX << KEYSETFILE;
   return FilePresent(line.str().c_str(), false);
+};
+
+/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
+ * \param FragmentNumber total number of fragments to determine necessary number of digits
+ * \param digits number to create with 0 prefixed
+ * \return allocated(!) char array with number in digits, ten base.
+ */
+inline char *FixedDigitNumber(const int FragmentNumber, const int digits)
+{
+  char *returnstring;
+  int number = FragmentNumber;
+  int order = 0;
+  while (number != 0) { // determine number of digits needed
+    number = (int)floor(((double)number / 10.));
+    order++;
+    //Log() << Verbose(0) << "Number is " << number << ", order is " << order << "." << endl;
+  }
+  // allocate string
+  returnstring = new char[order + 2];
+  // terminate  and fill string array from end backward
+  returnstring[order] = '\0';
+  number = digits;
+  for (int i=order;i--;) {
+    returnstring[i] = '0' + (char)(number % 10);
+    number = (int)floor(((double)number / 10.));
+  }
+  //Log() << Verbose(0) << returnstring << endl;
+  return returnstring;
 };