Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 9f2071 was 3e383d, checked in by Frederik Heber <heber@…>, 14 years ago |
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Removed PdbKey::timestep from PdbAtomInfoContainer as readNeighbors,readAtomDataLine are with step now.
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set to
100644
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File size:
564 bytes
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| Rev | Line | |
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| [4fbca9c] | 1 | /*
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| 2 | * PdbKey.hpp
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| 3 | *
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| 4 | * Created on: Dec 4, 2010
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef PDBKEY_HPP_
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| 9 | #define PDBKEY_HPP_
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| 10 |
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| [56f73b] | 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| [4fbca9c] | 17 | /**
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| 18 | * Known keys for the Pdb line.
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| 19 | */
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| 20 | class PdbKey {
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| 21 | public:
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| [9dba5f] | 22 | enum KnownTokens { Atom, Remark, Connect, Filler, EndOfTimestep, NoToken };
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| [4fbca9c] | 23 |
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| 24 | enum PdbDataKey {
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| 25 | noKey,
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| [16462f] | 26 | token,
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| [4fbca9c] | 27 | serial,
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| 28 | name,
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| [16462f] | 29 | altLoc,
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| [4fbca9c] | 30 | resName,
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| 31 | chainID,
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| 32 | resSeq,
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| 33 | iCode,
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| [16462f] | 34 | X,
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| 35 | Y,
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| 36 | Z,
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| [4fbca9c] | 37 | occupancy,
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| 38 | tempFactor,
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| [16462f] | 39 | element,
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| [3e383d] | 40 | charge
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| [4fbca9c] | 41 | };
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| 42 | };
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| 43 |
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| 44 |
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| 45 | #endif /* PDBKEY_HPP_ */
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