Changeset 27d0bc for src

Timestamp:

Sep 19, 2013, 8:23:53 PM (11 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:

f6ff216

Parents:

477012

git-author:

Frederik Heber <heber@…> (08/26/13 13:40:34)

git-committer:

Frederik Heber <heber@…> (09/19/13 20:23:53)

Message:

Extended and fixed toCLIString for RealSpaceMatrix, element and vector<>.

Location:

src/Actions

Files:

• toCLIString.cpp (modified) (3 diffs)
• toCLIString.hpp (modified) (2 diffs)

src/Actions/toCLIString.cpp

@@ -37 +37 @@
 #include "toCLIString.hpp"
 
-#include "Box.hpp"
+#include "Element/element.hpp"
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
@@ -48 +48 @@
 
 template <>
-const std::string toCLIString( const Box& _value)
+const std::string toCLIString( const element & _value)
 {
   std::stringstream output;
-  output
-    << _value.getM().at(0,0) << ","
-    << _value.getM().at(0,1) << ","
-    << _value.getM().at(0,2) << ","
-    << _value.getM().at(1,1) << ","
-    << _value.getM().at(1,2) << ","
-    << _value.getM().at(2,2);
+  output << _value.getAtomicNumber();
+  return output.str();
+}
+
+template <>
+const std::string toCLIString( const RealSpaceMatrix& _value)
+{
+  std::stringstream output;
+  output << "\""
+    << _value.at(0,0) << ","
+    << _value.at(1,0) << ","
+    << _value.at(1,1) << ","
+    << _value.at(2,0) << ","
+    << _value.at(2,1) << ","
+    << _value.at(2,2) << "\"";
   return output.str();
 }
@@ -65 +73 @@
 {
   std::stringstream output;
-  output << _value[0] << "," << _value[1] << "," << _value[2];
+  output << "\"" << _value[0] << "," << _value[1] << "," << _value[2] << "\"";
   return output.str();
 }
+
+template <>
+const std::string toCLIString( const std::string& _value)
+{
+  std::stringstream output;
+  output << "\"" << _value << "\"";
+  return output.str();
+}

src/Actions/toCLIString.hpp

@@ -18 +18 @@
 #include <string>
 #include <sstream>
+#include <vector>
 
-
-class Box;
+class element;
+class RealSpaceMatrix;
 class Vector;
 
@@ -32 +33 @@
 }
 
+template <typename T>
+inline
+const std::string toCLIString( const T *& _value)
+{
+  std::stringstream output;
+  output << toCLIString(*_value);
+  return output.str();
+}
+
+template <typename T>
+inline
+const std::string toCLIString( const T * _value)
+{
+  std::stringstream output;
+  output << toCLIString(*_value);
+  return output.str();
+}
+
+template <typename T>
+inline
+const std::string toCLIString( const std::vector<T>& _values)
+{
+  std::stringstream output;
+  for (typename std::vector<T>::const_iterator iter = _values.begin();
+      iter != _values.end();
+      ++iter) {
+    const T& _value = *iter;
+    if (iter != _values.begin())
+      output << " ";
+    output << toCLIString(_value);
+  }
+  return output.str();
+}
+
+template <> const std::string toCLIString( const element & _value);
+
 template <> const std::string toCLIString( const boost::filesystem::path & _value);
 
-template <> const std::string toCLIString( const Box& _value);
+template <> const std::string toCLIString( const RealSpaceMatrix& _value);
 
 template <> const std::string toCLIString( const Vector& _value);
 
+template <> const std::string toCLIString( const std::string& _value);
+
 #endif /* TOCLISTRING_HPP_ */