source: src/Makefile.am@ 68cb0f

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
Last change on this file since 68cb0f was 68cb0f, checked in by Frederik Heber <heber@…>, 17 years ago

introduced shieldings to analyzer and joiner

both now handle pcp.sigma_all...csv files just as pcp.forces.all. Therefore the data format in pcp/perturbed.c was adapted a bit, as we need a header.
periodentafel.hpp got periodentafel and element class from molecules.hpp
  • Property mode set to 100644
File size: 833 bytes
RevLine 
[110ceb]1SOURCE = atom.cpp bond.cpp boundary.cpp builder.cpp config.cpp element.cpp helpers.cpp molecules.cpp moleculelist.cpp periodentafel.cpp vector.cpp verbose.cpp
[68cb0f]2HEADER = boundary.hpp defs.hpp helpers.hpp molecules.hpp periodentafel.hpp stackclass.hpp vector.hpp
[14de469]3
4bin_PROGRAMS = molecuilder joiner analyzer
5molecuilderdir = ${bindir}
6molecuilder_DATA = elements.db valence.db orbitals.db Hbonddistance.db Hbondangle.db
7molecuilder_SOURCES = ${SOURCE} ${HEADER}
[68cb0f]8joiner_SOURCES = joiner.cpp datacreator.cpp element.cpp helpers.cpp periodentafel.cpp parser.cpp verbose.cpp datacreator.hpp helpers.hpp parser.hpp periodentafel.hpp
9analyzer_SOURCES = analyzer.cpp datacreator.cpp element.cpp helpers.cpp periodentafel.cpp parser.cpp verbose.cpp helpers.hpp periodentafel.hpp parser.hpp datacreator.hpp
[14de469]10
[040f93]11
[14de469]12#EXTRA_DIST = ${molecuilder_DATA}
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