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 98dbee was 0773bd, checked in by Frederik Heber <heber@…>, 12 years ago |
Added Tcl scripts used for visualizing faulty rolling spheres or the whole surface.
- in CandidateForTesselation an error message makes explicit reference to
animate_sphere, hence we should place it with molecuilder to eas debugging.
- show_surface can be used to visualize the written TecPlot style .dat file
containing the triangle information of the tesselated surface.
- surfacing produces an animation (i.e. a number of frames) showing the
sequence of found triangles and the rolling sphere which can be used to
easily produce movies of the on-going tesselation.
|
-
Property mode
set to
100644
|
File size:
996 bytes
|
Rev | Line | |
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[0773bd] | 1 | #!/usr/bin/tclsh
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| 2 | #
|
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| 3 | # This scripts parsed a tecplot style file of triangles and displays them via VMD's graphics interface
|
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| 4 |
|
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| 5 | # fname is the filename of the tecplot .dat file
|
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| 6 | proc show_surface { fname } {
|
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| 7 | draw delete all
|
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| 8 | # open file
|
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| 9 | set file [open $fname r]
|
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| 10 | gets $file title
|
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| 11 | gets $file variables
|
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| 12 | gets $file zone
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| 13 | # parse nodes
|
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| 14 | set ncount 1
|
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| 15 | gets $file line
|
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| 16 | while { $line != {} } {
|
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| 17 | set nodes($ncount) $line
|
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| 18 | incr ncount
|
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| 19 | gets $file line
|
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| 20 | }
|
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| 21 | set ncount [ expr $ncount -1 ]
|
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| 22 | puts "There are $ncount nodes."
|
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| 23 | # there's a blank line in between
|
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| 24 | # parse triangles
|
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| 25 | set tcount 0
|
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| 26 | gets $file line
|
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| 27 | while { $line != {} } {
|
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| 28 | set triangles [ split $line " "]
|
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| 29 | set first [ lrange $nodes([ lindex $triangles 0 ]) 0 2 ]
|
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| 30 | set second [ lrange $nodes([ lindex $triangles 1 ]) 0 2 ]
|
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| 31 | set third [ lrange $nodes([ lindex $triangles 2 ]) 0 2 ]
|
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| 32 | draw material Transparent
|
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| 33 | draw color blue2
|
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| 34 | draw triangle $first $second $third
|
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| 35 | incr tcount
|
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| 36 | gets $file line
|
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| 37 | }
|
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| 38 | puts "There are $tcount triangles."
|
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| 39 | }
|
---|
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