Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
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
stable
| Rev | Line | |
|---|
| [2082637] | 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2016 Frederik Heber
|
|---|
| 4 | #
|
|---|
| 5 | # This program is free software: you can redistribute it and/or modify
|
|---|
| 6 | # it under the terms of the GNU General Public License as published by
|
|---|
| 7 | # the Free Software Foundation, either version 3 of the License, or
|
|---|
| 8 | # (at your option) any later version.
|
|---|
| 9 | #
|
|---|
| 10 | # This program is distributed in the hope that it will be useful,
|
|---|
| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 13 | # GNU General Public License for more details.
|
|---|
| 14 | #
|
|---|
| 15 | # You should have received a copy of the GNU General Public License
|
|---|
| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
|---|
| 17 | #
|
|---|
| 18 | ### parse and save some particle parameters
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Potential - save and parse particle file])
|
|---|
| 21 | AT_KEYWORDS([potential parse-particle-parameters save-particle-parameters])
|
|---|
| 22 |
|
|---|
| 23 | file=harmonic.particles
|
|---|
| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/SaveParseParticleParameters/pre/$file $file], 0)
|
|---|
| 25 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
|
|---|
| 26 | AT_CHECK([../../molecuilder \
|
|---|
| 27 | --parse-particle-parameters $file \
|
|---|
| 28 | --save-particle-parameters harmonic_new.particles], 0, [stdout], [ignore])
|
|---|
| 29 | AT_CHECK([diff $file harmonic_new.particles], 0, [ignore], [ignore])
|
|---|
| 30 |
|
|---|
| 31 | AT_CLEANUP
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
