Changeset 49e1ae
- Timestamp:
- Jan 10, 2010, 7:05:34 PM (15 years ago)
- 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:
- 3e50ff
- Parents:
- f60610
- Location:
- src
- Files:
-
- 17 edited
Legend:
- Unmodified
- Added
- Removed
-
src/analyzer.cpp
rf60610 r49e1ae 7 7 8 8 //============================ INCLUDES =========================== 9 10 #include <cstring> 9 11 10 12 #include "datacreator.hpp" -
src/builder.cpp
rf60610 r49e1ae 49 49 50 50 using namespace std; 51 52 #include <cstring> 51 53 52 54 #include "analysis_correlation.hpp" … … 1744 1746 molecule *filler = new molecule(periode);; 1745 1747 molecule *Filling = NULL; 1746 atom *second = NULL, *third = NULL;1748 // atom *second = NULL, *third = NULL; 1747 1749 first = new atom(); 1748 1750 first->type = periode->FindElement(5); -
src/config.cpp
rf60610 r49e1ae 6 6 7 7 #include <stdio.h> 8 #include <cstring> 8 9 9 10 #include "atom.hpp" … … 27 28 char number1[8]; 28 29 char number2[8]; 29 c har *dummy1, *dummy2;30 const char *dummy1, *dummy2; 30 31 //Log() << Verbose(0) << s1 << " " << s2 << endl; 31 32 dummy1 = strchr(s1, '_')+sizeof(char)*5; // go just after "Ion_Type" … … 2123 2124 } 2124 2125 line++; 2125 } while ( dummy1 != NULL && (dummy1[0] == '#') || (dummy1[0] == '\n'));2126 } while ((dummy1 != NULL) && ((dummy1[0] == '#') || (dummy1[0] == '\n'))); 2126 2127 dummy = dummy1; 2127 2128 } else { // simple int, strings or doubles start in the same line -
src/joiner.cpp
rf60610 r49e1ae 7 7 8 8 //============================ INCLUDES =========================== 9 10 #include <cstring> 9 11 10 12 #include "datacreator.hpp" -
src/molecule.cpp
rf60610 r49e1ae 4 4 * 5 5 */ 6 7 #include <cstring> 6 8 7 9 #include "atom.hpp" … … 587 589 else 588 590 molname = filename; // contains no slashes 589 c har *endname = strchr(molname, '.');591 const char *endname = strchr(molname, '.'); 590 592 if ((endname == NULL) || (endname < molname)) 591 593 length = strlen(molname); -
src/molecule_fragmentation.cpp
rf60610 r49e1ae 5 5 * Author: heber 6 6 */ 7 8 #include <cstring> 7 9 8 10 #include "atom.hpp" -
src/moleculelist.cpp
rf60610 r49e1ae 4 4 * 5 5 */ 6 7 #include <cstring> 6 8 7 9 #include "atom.hpp" -
src/parser.cpp
rf60610 r49e1ae 6 6 7 7 // ======================================= INCLUDES ========================================== 8 9 #include <cstring> 8 10 9 11 #include "helpers.hpp" -
src/periodentafel.cpp
rf60610 r49e1ae 9 9 #include <iomanip> 10 10 #include <fstream> 11 #include <cstring> 11 12 12 13 #include "element.hpp" -
src/unittests/AnalysisCorrelationToPointUnitTest.cpp
rf60610 r49e1ae 11 11 #include <cppunit/extensions/TestFactoryRegistry.h> 12 12 #include <cppunit/ui/text/TestRunner.h> 13 14 #include <cstring> 13 15 14 16 #include "analysis_correlation.hpp" -
src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
rf60610 r49e1ae 11 11 #include <cppunit/extensions/TestFactoryRegistry.h> 12 12 #include <cppunit/ui/text/TestRunner.h> 13 14 #include <cstring> 13 15 14 16 #include "analysis_correlation.hpp" -
src/unittests/AnalysisPairCorrelationUnitTest.cpp
rf60610 r49e1ae 11 11 #include <cppunit/extensions/TestFactoryRegistry.h> 12 12 #include <cppunit/ui/text/TestRunner.h> 13 14 #include <cstring> 13 15 14 16 #include "analysis_correlation.hpp" -
src/unittests/analysisbondsunittest.cpp
rf60610 r49e1ae 14 14 #include <iostream> 15 15 #include <stdio.h> 16 #include <cstring> 16 17 17 18 #include "analysis_bonds.hpp" -
src/unittests/bondgraphunittest.cpp
rf60610 r49e1ae 14 14 #include <iostream> 15 15 #include <stdio.h> 16 #include <cstring> 16 17 17 18 #include "atom.hpp" -
src/unittests/listofbondsunittest.cpp
rf60610 r49e1ae 11 11 #include <cppunit/extensions/TestFactoryRegistry.h> 12 12 #include <cppunit/ui/text/TestRunner.h> 13 14 #include <cstring> 13 15 14 16 #include "listofbondsunittest.hpp" -
src/unittests/tesselation_insideoutsideunittest.cpp
rf60610 r49e1ae 11 11 #include <cppunit/extensions/TestFactoryRegistry.h> 12 12 #include <cppunit/ui/text/TestRunner.h> 13 14 #include <cstring> 13 15 14 16 #include "defs.hpp" -
src/unittests/tesselationunittest.cpp
rf60610 r49e1ae 12 12 #include <cppunit/extensions/TestFactoryRegistry.h> 13 13 #include <cppunit/ui/text/TestRunner.h> 14 15 #include <cstring> 14 16 15 17 #include "defs.hpp"
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