Changeset 987145 for tests/Python

Timestamp:

Jun 19, 2017, 8:24:16 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

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, EmpiricalPotential_contain_HomologyGraph_documentation, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_oldresults, 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, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

467b2b

Parents:

97c364

git-author:

Frederik Heber <heber@…> (03/28/17 09:33:11)

git-committer:

Frederik Heber <frederik.heber@…> (06/19/17 08:24:16)

Message:

Added four GeometryActions to convert atom positions into vectors.

• added reverse switch to distance and plane to vector Actions.
• InputToVector has coordinates to differentiate from position option. This eases use with CommandLineParser where option names need to be unique.

File:

• tests/Python/AllActions/options.dat (modified) (6 diffs)

tests/Python/AllActions/options.dat ¶

@@ -44 +44 @@
 convex-envelope "50."
 convex-file     "convexfile"
+coordinates     "1,0,0"
 copy-molecule   "0"
 count   "12"
@@ -58 +59 @@
 distance-to-molecule    "1.5"
 distance-to-molecule    "2.1"
+distance-to-vector      "named_vector"
 domain-position "0.  0. 0."
 domain-position "0 0 0"
@@ -92 +94 @@
 id-mapping      "1"
 input   "test.data"
+input-to-vector "named_vector"
 inter-order     "2"
 interpolation-degree    "5"
@@ -141 +144 @@
 periodic        "0"
 plane-offset    "5."
+plane-to-vector "named_vector"
 position        "0 0 0"
 position        "0 0 1"
@@ -150 +154 @@
 position        "7.283585982 3.275186040 3.535886037"
 position        "9.78 2.64 2.64"
+position-to-vector      "named_vector"
 potential-charges       "1 1"
 potential-type  "morse"
@@ -159 +164 @@
 repeat-box      "1 1 1"
 reset   1
+reverse "0"
 rotate-around-origin    "180."
 rotate-around-origin    "20."