| 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2021 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 | ### fit a compound potentials
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Potential - Fit compound potential to water])
|
|---|
| 21 | AT_KEYWORDS([potential parse-homologies fit-compound-potential])
|
|---|
| 22 | AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
|
|---|
| 23 | # homology files probably originate from Labspace/PotentialFitting/WaterAngle
|
|---|
| 24 | # recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py length_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
|
|---|
| 25 |
|
|---|
| 26 | file=water_homology.dat
|
|---|
| 27 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitCompoundPotential/pre/$file $file], 0)
|
|---|
| 28 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
|
|---|
| 29 | AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --parse-potentials ${abs_top_srcdir}/tests/regression/Potential/FitCompoundPotential/pre/water.potentials --fit-compound-potential --error-file error.csv --fragment-charges 1 8 1 --take-best-of 3 --save-potentials water.potentials --no-dry-run --store-session session-potential-fit-compound-potential.py --session-type python], 0, [stdout], [ignore])
|
|---|
| 30 | AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-compound-potential.py >session-potential-fit-compound-potential_new.py], 0, [ignore], [ignore])
|
|---|
| 31 | AT_CHECK([../../molecuilderguitest session-potential-fit-compound-potential_new.py], 0, [stdout], [ignore])
|
|---|
| 32 | # check that error file was written
|
|---|
| 33 | AT_CHECK([test -e error.csv], 0, [ignore], [ignore])
|
|---|
| 34 | # check that L_2 error
|
|---|
| 35 | # check parameters to printed precision
|
|---|
| 36 | AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.7.*,.*equilibrium_distance=-0.3.*" water.potentials], 0, [ignore], [ignore])
|
|---|
| 37 |
|
|---|
| 38 | AT_CLEANUP
|
|---|
