Changeset 6ac7ee for src/atom.cpp

Timestamp:

Feb 9, 2009, 5:24:10 PM (17 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, Candidate_v1.7.0, 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/atom.cpp (modified) (6 diffs, 1 prop)

src/atom.cpp

@@ -14 +14 @@
 {
         Name = NULL;
-  previous = NULL;
-  next = NULL;
-  father = this;  // generally, father is itself
-  Ancestor = NULL;
-  type = NULL;
-  sort = NULL;
-  FixedIon = 0;
-  nr = -1;
-  GraphNr = -1;
-  ComponentNr = NULL;
-  IsCyclic = false;
-  SeparationVertex = false;
-  LowpointNr = -1;
-  AdaptiveOrder = 0;
-  MaxOrder = false;
+        previous = NULL;
+        next = NULL;
+        father = this;  // generally, father is itself
+        Ancestor = NULL;
+        type = NULL;
+        sort = NULL;
+        FixedIon = 0;
+        nr = -1;
+        GraphNr = -1;
+        ComponentNr = NULL;
+        IsCyclic = false;
+        SeparationVertex = false;
+        LowpointNr = -1;
+        AdaptiveOrder = 0;
+        MaxOrder = false;
 };
 
@@ -36 +36 @@
 {
         Free((void **)&Name, "atom::~atom: *Name");
-  Free((void **)&ComponentNr, "atom::~atom: *ComponentNr");
+        Free((void **)&ComponentNr, "atom::~atom: *ComponentNr");
 };
 
@@ -45 +45 @@
 atom *atom::GetTrueFather()
 {
-  atom *walker = this;
-  do {
-    if (walker == walker->father) // top most father is the one that points on itself
-      break;
-    walker = walker->father;
-  } while (walker != NULL);
-  return walker;
+        atom *walker = this;
+        do {
+                if (walker == walker->father) // top most father is the one that points on itself
+                        break;
+                walker = walker->father;
+        } while (walker != NULL);
+        return walker;
 };
 
@@ -61 +61 @@
 bool atom::Output(int ElementNo, int AtomNo, ofstream *out) const
 {
-  if (out != NULL) {
-    *out << "Ion_Type" << ElementNo << "_" << AtomNo << "\t"  << fixed << setprecision(9) << showpoint;
-    *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2];
-    *out << "\t" << FixedIon;
-    if (v.Norm() > MYEPSILON)
-      *out << "\t" << scientific << setprecision(6) << v.x[0] << "\t" << v.x[1] << "\t" << v.x[2] << "\t";
-    *out << " # Number in molecule " << nr << endl;
-    return true;
-  } else
-    return false;
+        if (out != NULL) {
+                *out << "Ion_Type" << ElementNo << "_" << AtomNo << "\t"        << fixed << setprecision(9) << showpoint;
+                *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2];
+                *out << "\t" << FixedIon;
+                if (v.Norm() > MYEPSILON)
+                        *out << "\t" << scientific << setprecision(6) << v.x[0] << "\t" << v.x[1] << "\t" << v.x[2] << "\t";
+                *out << " # Number in molecule " << nr << endl;
+                return true;
+        } else
+                return false;
 };
 
@@ -78 +78 @@
 bool atom::OutputXYZLine(ofstream *out) const
 {
-  if (out != NULL) {
-    *out << type->symbol << "\t" << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2] << "\t" << endl;
-    return true;
-  } else
-    return false;
+        if (out != NULL) {
+                *out << type->symbol << "\t" << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2] << "\t" << endl;
+                return true;
+        } else
+                return false;
 };
 
 ostream & operator << (ostream &ost, atom &a) 
 {
-  ost << "[" << a.Name << "|" << &a << "]";
-  return ost;
+        ost << "[" << a.Name << "|" << &a << "]";
+        return ost;
 };
 
@@ -97 +97 @@
 bool atom::Compare(atom &ptr)
 {
-  if (nr < ptr.nr)
-    return true;
-  else
-    return false;
+        if (nr < ptr.nr)
+                return true;
+        else
+                return false;
 };
 
 bool operator < (atom &a, atom &b) 
 {
-  return a.Compare(b);
+        return a.Compare(b);
 };