Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
|
Last change
on this file since 4a38b9 was 3e383d, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Removed PdbKey::timestep from PdbAtomInfoContainer as readNeighbors,readAtomDataLine are with step now.
|
-
Property mode
set to
100644
|
|
File size:
564 bytes
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * PdbKey.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Dec 4, 2010
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef PDBKEY_HPP_
|
|---|
| 9 | #define PDBKEY_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 |
|
|---|
| 17 | /**
|
|---|
| 18 | * Known keys for the Pdb line.
|
|---|
| 19 | */
|
|---|
| 20 | class PdbKey {
|
|---|
| 21 | public:
|
|---|
| 22 | enum KnownTokens { Atom, Remark, Connect, Filler, EndOfTimestep, NoToken };
|
|---|
| 23 |
|
|---|
| 24 | enum PdbDataKey {
|
|---|
| 25 | noKey,
|
|---|
| 26 | token,
|
|---|
| 27 | serial,
|
|---|
| 28 | name,
|
|---|
| 29 | altLoc,
|
|---|
| 30 | resName,
|
|---|
| 31 | chainID,
|
|---|
| 32 | resSeq,
|
|---|
| 33 | iCode,
|
|---|
| 34 | X,
|
|---|
| 35 | Y,
|
|---|
| 36 | Z,
|
|---|
| 37 | occupancy,
|
|---|
| 38 | tempFactor,
|
|---|
| 39 | element,
|
|---|
| 40 | charge
|
|---|
| 41 | };
|
|---|
| 42 | };
|
|---|
| 43 |
|
|---|
| 44 |
|
|---|
| 45 | #endif /* PDBKEY_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
