source: tests/Python/AllActions/options.dat@ b40690

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 b40690 was b40690, checked in by Frederik Heber <heber@…>, 9 years ago

Fit..PotentialAction now allow setting maximum number of optimization iteration.

  • also reduced default value to 100 instead of 1000 for speeding up tests.
  • Property mode set to 100644
File size: 6.3 KB
Line 
1#key value
2add-atom "1"
3add-empty-boundary "5,5,5"
4Alignment-Axis "0,0,1"
5angle-x "0."
6angle-x "0"
7angle-y "0."
8angle-y "0"
9angle-z "0 "
10angle-z "0."
11angle-z "0"
12axis "0 0 1"
13axis "0 1 0"
14axis "1 2 1"
15bin-end "10"
16bin-end "20"
17bin-end "359"
18bin-end "359.5"
19bin-end "5"
20bin-output-file "bin_output-10.csv"
21bin-output-file "bin_output-20.csv"
22bin-output-file "bin_output-5.csv"
23bin-output-file "bin_output.csv"
24bin-output-file "emptybox_histogram.dat"
25bin-output-file "hydrogenbox_histogram.dat"
26bin-output-file "waterbox_histogram.dat"
27bin-output-file "waterbox-mirrored_histogram.dat"
28bin-start "0"
29bin-start "-0.5"
30bin-start "10"
31bin-start "5"
32bin-width "1."
33bond-file "bond.dat"
34bond-table "table.dat"
35calculate-bounding-box ""
36calculate-molar-mass ""
37center "10. 10. 10."
38center-in-box "10 0 0 10 0 10"
39change-bond-angle "100."
40change-box "10 0 0 10 0 10"
41change-element "1"
42change-molname "water"
43convex-envelope "50."
44convex-file "convexfile"
45copy-molecule "0"
46count "12"
47create-micelle "200"
48default-molname "molname"
49deltat "0.01"
50density "1.0"
51depth-first-search "2."
52dipole-angular-correlation "H2O"
53distance "1.55"
54distances "3.1 3.1 3.1"
55distances "3.1 3.1 3.1"
56distance-to-boundary "1."
57distance-to-molecule "1.5"
58distance-to-molecule "2.1"
59domain-position "0. 0. 0."
60domain-position "0 0 0"
61domain-position "10. 10. 10."
62DoCyclesFull "0"
63DoLongrange "0"
64DoOutputEveryStep "0"
65DoPrintDebug "0"
66DoRotate "0"
67DoSaturate "0"
68DoSmearElectronicCharges "0"
69DoValenceOnly "0"
70element-db "./"
71elements "1"
72elements "1 8"
73end-step "1"
74ExcludeHydrogen "1"
75fastparsing "1"
76filename "test.exttypes"
77fill-molecule "filler.xyz"
78fill-void "hydrogen.xyz"
79fill-void "water.data"
80fill-void "water.xyz"
81forces-file "test.forces"
82fragment-charges "1 1"
83fragment-executable "mpqc"
84fragment-jobs "Job00.in"
85fragment-molecule "./"
86fragment-path "test/"
87fragment-prefix "BondFragment"
88fragment-resultfile "results.dat"
89grid-level "5"
90help "help"
91id-mapping "1"
92input "test.data"
93inter-order "2"
94interpolation-degree "5"
95interpolation-steps "9"
96keep-bondgraph "1"
97keep-fixed-CenterOfMass "0"
98load "test.data"
99load-session "test.py"
100MaxDistance "-1"
101mesh-offset "0.5,0.5,0.5"
102mesh-size "10,10,10"
103min-distance "1."
104mirror-atoms "1.,1.,1."
105molecule-by-id "0"
106near-field-cells "3"
107nonconvex-envelope "25"
108nonconvex-file "NonConvexEnvelope"
109nonconvex-file "nonconvexfile"
110offset "0"
111offset "1"
112order "2"
113output-as "store.conf"
114output-as "store.data"
115output-as "store.pdb"
116output-as "store.xyz"
117output-as "test.in"
118output-every-step "1"
119output-file "emptybox_values.dat"
120output-file "hydrogenbox_values.dat"
121output-file "output-10.csv"
122output-file "output-20.csv"
123output-file "output-5.csv"
124output-file "output.csv"
125output-file "waterbox-mirrored_values.dat"
126output-file "waterbox_values.dat"
127output-types "xyz"
128output-types "xyz mpqc"
129parse-homologies "homology.dat"
130parse-potentials "water.potentials"
131parse-tremolo-potentials "argon.potentials"
132parse-tremolo-potentials "tensid.potentials"
133parser-parameters "mpqc"
134parser-parameters "psi3"
135periodic "0"
136plane-offset "5."
137position "0 0 0"
138position "0 0 1"
139position "0 0 10"
140position "10 10 10"
141position "10. 10. 10."
142position "1 2 1"
143position "5.63 5.71 5.71"
144position "7.283585982 3.275186040 3.535886037"
145position "9.78 2.64 2.64"
146potential-charges "1 1"
147potential-file "test.potentials"
148potential-type "morse"
149radius "20."
150random-atom-displacement "0."
151random-molecule-displacement "0."
152random-number-distribution-parameters "max=20;"
153random-number-engine-parameters "seed=2;"
154repeat-box "1 1 1"
155reset 1
156rotate-around-origin "180."
157rotate-around-origin "20."
158rotate-around-origin "360."
159rotate-around-origin "90."
160rotate-around-self "180."
161rotate-around-self "180"
162rotate-around-self "20."
163rotate-around-self "360."
164rotate-around-self "90."
165rotate-to-principal-axis-system "0,0,1"
166save-adjacency "test.adj"
167save-bonds "test.bond"
168save-homologies "homology.dat"
169save-potentials "water.potentials"
170save-selected-atoms "testsave.xyz"
171save-selected-atoms-as-exttypes "test.exttypes"
172save-selected-molecules "testsave.xyz"
173save-temperature "test.ekin"
174scale-box "0.5 1. 0.9"
175select-atom-by-element "1"
176select-atom-by-element "4"
177select-atom-by-id "0"
178select-atom-by-order "1"
179select-atoms-inside-cuboid "10 10 10"
180select-atoms-inside-cuboid "2 2 2"
181select-atoms-inside-sphere "0.2"
182select-atoms-inside-sphere "10"
183select-atoms-inside-sphere "7."
184select-molecule-by-id "0"
185select-molecule-by-id "1"
186select-molecule-by-id "4"
187select-molecule-by-order "-1"
188select-molecule-by-order "1"
189select-molecule-by-order "-2"
190select-molecule-by-order "2"
191select-molecules-by-formula "C2H5(OH)"
192select-molecules-by-formula "C6H6"
193select-molecules-by-formula "H2O"
194select-molecules-by-name "water"
195select-shape-by-name "sphere2"
196server-address "127.0.0.1"
197server-port "1026"
198session-type "cli"
199set-boundary-conditions "Wrap, Wrap, Wrap"
200set-max-iterations "10"
201set-parser-parameters "basis = 4-31G"
202set-parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"
203set-parser-parameters "maxiter = 499"
204set-parser-parameters "theory=CLKS"
205set-parser-parameters "wfn=scf"
206set-parser-parameters "ref=uhf"
207set-output "tremolo"
208set-random-number-distribution "uniform_int"
209set-random-number-engine "lagged_fibonacci607"
210set-threshold "1e-6"
211set-tremolo-atomdata "ATOMDATA type id x=3"
212set-world-time "10"
213shape-name "sphere1"
214shape-op "AND"
215shape-type "sphere"
216skiplines "1"
217skiplines "2"
218start-step "0"
219steps "5"
220store-grids "0"
221store-saturated-fragment "BondFragment"
222store-session "test.sh"
223stretch-bond "1.5"
224stretch "1. 1. 1."
225stretch-shapes "1. 2. 3."
226take-best-of "5"
227tesselation-radius "5."
228time-step-zero "0"
229training-file "training.dat"
230translate-atoms "1. 0. 0."
231translate-shapes "1. 2. 3."
232translation "0. 0. 0."
233unselect-atom-by-element "1"
234unselect-atom-by-element "4"
235unselect-atom-by-id "0"
236unselect-atom-by-order "1"
237unselect-atoms-inside-cuboid "10 10 10"
238unselect-atoms-inside-cuboid "2 2 2"
239unselect-atoms-inside-sphere "10"
240unselect-atoms-inside-sphere "7."
241unselect-molecule-by-id "0"
242unselect-molecule-by-id "4"
243unselect-molecule-by-order "-1"
244unselect-molecule-by-order "1"
245unselect-molecule-by-order "-2"
246unselect-molecule-by-order "2"
247unselect-molecules-by-formula "C2H5(OH)"
248unselect-molecules-by-formula "C3H8"
249unselect-molecules-by-formula "C6H6"
250unselect-molecules-by-formula "H2O"
251unselect-molecules-by-name "water"
252unselect-shape-by-name "cube42"
253verbose "3"
254verlet-integration "forces.dat"
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