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 db1a72 was c015b3, checked in by Frederik Heber <heber@…>, 13 years ago |
Added enable-switches for Qt-based GUI and python module and scripts.
- note that encapsulation in AS_IF is absolutely required as otherwise
lateron checks will produce strange errors as required checks reside
in an unseen if ..; then branch, initiated by AC_PROG() ... or other
contained macros.
- Added AM_CONDITIIONAL's to modify Makefile.ams depending on above enable
switches.
- AM_COND_IF controls whether certain Makefile's are produced or not.
- moved Python regression tests into own folder to control whether they
are executed or not.
- molecuildergui and libMolecuilderQtUI are only compiled with qtgui
enabled.
- same for pyMoleCuilder and its scripts only when python enabled.
|
-
Property mode
set to
100755
|
File size:
1.4 KB
|
Rev | Line | |
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[3493da] | 1 | #!/bin/bash
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| 2 |
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| 3 | if [ -z $1 ]; then
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| 4 | echo "Usage: $0 <output file>"
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| 5 | exit 1
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| 6 | fi
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| 7 |
|
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| 8 | OUTPUT=$1
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| 9 |
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| 10 | rm -f $OUTPUT.temp
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| 11 |
|
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| 12 | liste=(`cat <missing_sorted.dat`)
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| 13 |
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| 14 | check=()
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| 15 | i=0
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| 16 | while [ $i -lt ${#liste[*]} ]; do
|
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| 17 | check[$i]=0
|
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| 18 | ((i+=1))
|
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| 19 | done
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| 20 |
|
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| 21 | OLDIFS=$IFS
|
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| 22 | IFS='
|
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| 23 | '
|
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| 24 | for line in `find . -name '*.at' -exec grep molecuilder {} \;`; do
|
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| 25 | call=`echo $line | awk -F"/molecuilder" '{print $2}' | awk -F"]" '{print $1}'`
|
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| 26 | #echo "call is $call"
|
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| 27 | i=0
|
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| 28 | while [ $i -lt ${#liste[*]} ]; do
|
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| 29 | #echo "Looking for ${liste[$i]} ..."
|
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| 30 | if [ ! -z `echo $call | grep ${liste[$i]}` ]; then
|
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| 31 | opts=`echo $call | awk -F"--${liste[$i]} " {'print $2'}`
|
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| 32 | if [ ! -z $opts ]; then
|
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| 33 | echo "opts is $opts"
|
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| 34 | value=`echo $opts | awk -F" -" {'print $1'} | awk -F"]" '{print $1}' | awk -F"--" {'print $1'}`
|
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| 35 | value2=`echo $value | awk -F"\"" '{print $2}'`
|
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| 36 | if [ ! -z $value2 ]; then
|
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| 37 | value=$value2
|
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| 38 | fi
|
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| 39 | if [ -z $value ]; then
|
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| 40 | echo "Found an option ${liste[$i]} with no value."
|
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| 41 | echo -e "${liste[$i]}\t\"\"" >>$OUTPUT.temp
|
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| 42 | else
|
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| 43 | echo "Found an option ${liste[$i]} with value $value."
|
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| 44 | echo -e "${liste[$i]}\t\"$value\"" >>$OUTPUT.temp
|
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| 45 | fi
|
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| 46 | check[$i]=1
|
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| 47 | fi
|
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| 48 | fi
|
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| 49 | ((i+=1))
|
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| 50 | done
|
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| 51 | done
|
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| 52 | IFS=$OLDIFS
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| 53 |
|
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| 54 | # output empty defaults for values not found
|
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| 55 | i=0
|
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| 56 | while [ $i -lt ${#liste[*]} ]; do
|
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| 57 | if [ ${check[$i]} -eq 0 ]; then
|
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| 58 | echo -e "${liste[$i]}\t\"\"" >>$OUTPUT.temp
|
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| 59 | fi
|
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| 60 | ((i+=1))
|
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| 61 | done
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| 62 |
|
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| 63 | echo -e "#key\tvalue" >$OUTPUT
|
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| 64 | sort $OUTPUT.temp | uniq >>$OUTPUT
|
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| 65 |
|
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| 66 |
|
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