source: tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at@ eaef9b

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Last change on this file since eaef9b was b8f2ea, checked in by Frederik Heber <heber@…>, 10 years ago

FIX: PotentialTrainer did not use user-specified threshold so far.

  • TESTFIX: Decreased l2 tolerance in FitPotential regression tests to further speed up tests. This is especially true for the enable-debug variant, where 3 of 5 tests take more than 15 minutes.
  • Property mode set to 100644
File size: 8.7 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2013 University of Bonn
4# Copyright (C) 2013 Frederik Heber
5#
6# This program is free software: you can redistribute it and/or modify
7# it under the terms of the GNU General Public License as published by
8# the Free Software Foundation, either version 3 of the License, or
9# (at your option) any later version.
10#
11# This program is distributed in the hope that it will be useful,
12# but WITHOUT ANY WARRANTY; without even the implied warranty of
13# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14# GNU General Public License for more details.
15#
16# You should have received a copy of the GNU General Public License
17# along with this program. If not, see <http://www.gnu.org/licenses/>.
18#
19### fit some potentials
20
21AT_SETUP([Potential - Fit morse potential to water])
22AT_KEYWORDS([potential parse-homologies fit-potential morse])
23AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
24
25file=length_homology.dat
26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
27AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilder \
29 --parse-homologies $file \
30 --set-random-number-engine "lagged_fibonacci607" \
31 --random-number-engine-parameters "seed=1;" \
32 --set-random-number-distribution "uniform_real" \
33 --random-number-distribution-parameters "min=0;max=1;" \
34 --fit-potential \
35 --potential-type "morse" \
36 --potential-charges 8 1 \
37 --fragment-charges 1 8 1 \
38 --set-threshold 5e-6 \
39 --save-potentials length.potentials], 0, [stdout], [ignore])
40# check that L_2 error is below 1e-6
41AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 5e-6) exit 1}'], 0, [ignore], [ignore])
42# check parameters to printed precision
43AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.2.*,.*equilibrium_distance=1.7.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
44
45AT_CLEANUP
46
47AT_SETUP([Potential - Fit harmonic potential to water])
48AT_KEYWORDS([potential parse-homologies fit-potential harmonic])
49AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
50
51file=harmonic_homology.dat
52AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
53AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
54AT_CHECK([../../molecuilder \
55 --parse-homologies $file \
56 --set-random-number-engine "lagged_fibonacci607" \
57 --random-number-engine-parameters "seed=1;" \
58 --set-random-number-distribution "uniform_real" \
59 --random-number-distribution-parameters "min=0;max=1;" \
60 --fit-potential \
61 --potential-type "harmonic_bond" \
62 --potential-charges 8 1 \
63 --fragment-charges 1 8 1 \
64 --set-threshold 5e-6 \
65 --save-potentials harmonic.potentials], 0, [stdout], [ignore])
66# check that L_2 error is below 5e-6
67AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 5e-6) exit 1}'], 0, [ignore], [ignore])
68# check parameters to printed precision
69AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore])
70
71AT_CLEANUP
72
73AT_SETUP([Potential - Fit harmonic_angle potential to water])
74AT_KEYWORDS([potential parse-homologies fit-potential harmonic_angle])
75AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
76
77file=angle_homology.dat
78AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
79AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
80AT_CHECK([../../molecuilder \
81 --parse-homologies $file \
82 --set-random-number-engine "lagged_fibonacci607" \
83 --random-number-engine-parameters "seed=1;" \
84 --set-random-number-distribution "uniform_real" \
85 --random-number-distribution-parameters "min=0;max=1;" \
86 --fit-potential \
87 --potential-type "harmonic_angle" \
88 --potential-charges 1 8 1 \
89 --fragment-charges 1 8 1 \
90 --set-threshold 1e-6 \
91 --save-potentials angle.potentials], 0, [stdout], [ignore])
92# check that L_2 error is below 1e-6
93AT_CHECK([grep "||e||_2:" stdout | awk '{if ($7 > 1e-6) exit 1}'], 0, [ignore], [ignore])
94# check parameters to printed precision
95AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.27.*;" angle.potentials], 0, [ignore], [ignore])
96
97AT_CLEANUP
98
99AT_SETUP([Potential - Fit torsion potential to butane])
100AT_KEYWORDS([potential parse-homologies fit-potential torsion])
101AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
102
103file=torsion_homology.dat
104AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
105AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
106AT_CHECK([../../molecuilder \
107 --parse-homologies $file \
108 --set-random-number-engine "lagged_fibonacci607" \
109 --random-number-engine-parameters "seed=1;" \
110 --set-random-number-distribution "uniform_real" \
111 --random-number-distribution-parameters "min=0;max=1;" \
112 --fit-potential \
113 --potential-type "torsion" \
114 --potential-charges 6 6 6 6 \
115 --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 \
116 --set-threshold 1e-9 \
117 --save-potentials torsion.potentials], 0, [stdout], [ignore])
118# check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long
119AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 1e-9) exit 1}'], 0, [ignore], [ignore])
120AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" torsion.potentials], 0, [ignore], [ignore])
121#AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=0.001.*,.*equilibrium_distance=0.99.*;" torsion.potentials], 0, [ignore], [ignore])
122
123AT_CLEANUP
124
125AT_SETUP([Potential - Fit improper potential to ammonia])
126AT_KEYWORDS([potential parse-homologies fit-potential improper])
127AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
128
129file=improper_homology.dat
130AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
131AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
132AT_CHECK([../../molecuilder \
133 --parse-homologies $file \
134 --set-random-number-engine "lagged_fibonacci607" \
135 --random-number-engine-parameters "seed=1;" \
136 --set-random-number-distribution "uniform_real" \
137 --random-number-distribution-parameters "min=0;max=1;" \
138 --fit-potential \
139 --potential-type "improper" \
140 --potential-charges 1 7 1 1 \
141 --fragment-charges 7 1 1 1 \
142 --set-threshold 3e-4 \
143 --save-potentials improper.potentials], 0, [stdout], [ignore])
144# check that L_2 error is below 3e-4
145AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 3e-4) exit 1}'], 0, [ignore], [ignore])
146# check parameters to printed precision
147AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" improper.potentials], 0, [ignore], [ignore])
148#AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" improper.potentials], 0, [ignore], [ignore])
149
150AT_CLEANUP
151
152AT_SETUP([Potential - Fit LJ potential to argon])
153AT_KEYWORDS([potential parse-homologies fit-potential lennardjones])
154AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
155
156file=lj_homology.dat
157AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
158AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
159AT_CHECK([../../molecuilder \
160 --parse-homologies $file \
161 --set-random-number-engine "lagged_fibonacci607" \
162 --random-number-engine-parameters "seed=5;" \
163 --set-random-number-distribution "uniform_real" \
164 --random-number-distribution-parameters "min=0;max=1;" \
165 --fit-potential \
166 --potential-type "lennardjones" \
167 --potential-charges 18 18 \
168 --fragment-charges 18 18 \
169 --set-threshold 7e-8 \
170 --save-potentials lj.potentials], 0, [stdout], [ignore])
171# check that L_2 error is below 7e-11 ... just 7e-8 otherwise test takes too long
172AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 7e-8) exit 1}'], 0, [ignore], [ignore])
173# check parameters to printed precision
174AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=.*,.*sigma=.*;" lj.potentials], 0, [ignore], [ignore])
175#AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=1.*e-05,.*sigma=8.2.*;" lj.potentials], 0, [ignore], [ignore])
176
177AT_CLEANUP
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