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testsuite-potential-fit-potential.at@ 6829d2

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Last change on this file since 6829d2 was 6829d2, checked in by Frederik Heber <heber@…>, 8 years ago

MPQCData additionally stores the atomic number per nuclei.

in case of DoSampleValenceOnly the charge does not represent the atomic number and moreover it is no longer unique. However, we need this unique association for fitting potentials to the fragment results.
TESTFIX: set all tests to XFAIL that parse either fragmentation results or homologies.
TESTFIX: needed to adapt HomologyContainerUnitTest which uses FragmentStub.
TESTFIX: needed to adapt FragmentUnitTest.

Property mode set to 100644

File size: 8.9 KB

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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
21	AT_SETUP([Potential - Fit morse potential to water])
22	AT_KEYWORDS([potential parse-homologies fit-potential morse])
23	AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
24	AT_XFAIL_IF([/bin/true])
25
26	file=length_homology.dat
27	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
28	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
29	AT_CHECK([../../molecuilder \
30	--parse-homologies $file \
31	--set-random-number-engine "lagged_fibonacci607" \
32	--random-number-engine-parameters "seed=1;" \
33	--set-random-number-distribution "uniform_real" \
34	--random-number-distribution-parameters "min=0;max=1;" \
35	--fit-potential \
36	--potential-type "morse" \
37	--potential-charges 8 1 \
38	--fragment-charges 1 8 1 \
39	--set-threshold 5e-6 \
40	--save-potentials length.potentials], 0, [stdout], [ignore])
41	# check that L_2 error is below 1e-6
42	AT_CHECK([grep "Best parameters with L2 error" stdout \| awk '{if ($8 > 5e-6) exit 1}'], 0, [ignore], [ignore])
43	# check parameters to printed precision
44	AT_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])
45
46	AT_CLEANUP
47
48	AT_SETUP([Potential - Fit harmonic potential to water])
49	AT_KEYWORDS([potential parse-homologies fit-potential harmonic])
50	AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
51	AT_XFAIL_IF([/bin/true])
52
53	file=harmonic_homology.dat
54	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
55	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
56	AT_CHECK([../../molecuilder \
57	--parse-homologies $file \
58	--set-random-number-engine "lagged_fibonacci607" \
59	--random-number-engine-parameters "seed=1;" \
60	--set-random-number-distribution "uniform_real" \
61	--random-number-distribution-parameters "min=0;max=1;" \
62	--fit-potential \
63	--potential-type "harmonic_bond" \
64	--potential-charges 8 1 \
65	--fragment-charges 1 8 1 \
66	--set-threshold 5e-6 \
67	--save-potentials harmonic.potentials], 0, [stdout], [ignore])
68	# check that L_2 error is below 5e-6
69	AT_CHECK([grep "Best parameters with L2 error" stdout \| awk '{if ($8 > 5e-6) exit 1}'], 0, [ignore], [ignore])
70	# check parameters to printed precision
71	AT_CHECK([grep "harmonic_bond:.particle_type1=8,.particle_type2=1,.spring_constant=0.29.,.equilibrium_distance=1.8.;" harmonic.potentials], 0, [ignore], [ignore])
72
73	AT_CLEANUP
74
75	AT_SETUP([Potential - Fit harmonic_angle potential to water])
76	AT_KEYWORDS([potential parse-homologies fit-potential harmonic_angle])
77	AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
78	AT_XFAIL_IF([/bin/true])
79
80	file=angle_homology.dat
81	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
82	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
83	AT_CHECK([../../molecuilder \
84	--parse-homologies $file \
85	--set-random-number-engine "lagged_fibonacci607" \
86	--random-number-engine-parameters "seed=1;" \
87	--set-random-number-distribution "uniform_real" \
88	--random-number-distribution-parameters "min=0;max=1;" \
89	--fit-potential \
90	--potential-type "harmonic_angle" \
91	--potential-charges 1 8 1 \
92	--fragment-charges 1 8 1 \
93	--set-threshold 1e-6 \
94	--save-potentials angle.potentials], 0, [stdout], [ignore])
95	# check that L_2 error is below 1e-6
96	AT_CHECK([grep "\|\|e\|\|_2:" stdout \| awk '{if ($7 > 1e-6) exit 1}'], 0, [ignore], [ignore])
97	# check parameters to printed precision
98	AT_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])
99
100	AT_CLEANUP
101
102	AT_SETUP([Potential - Fit torsion potential to butane])
103	AT_KEYWORDS([potential parse-homologies fit-potential torsion])
104	AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
105	AT_XFAIL_IF([/bin/true])
106
107	file=torsion_homology.dat
108	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
109	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
110	AT_CHECK([../../molecuilder \
111	--parse-homologies $file \
112	--set-random-number-engine "lagged_fibonacci607" \
113	--random-number-engine-parameters "seed=1;" \
114	--set-random-number-distribution "uniform_real" \
115	--random-number-distribution-parameters "min=0;max=1;" \
116	--fit-potential \
117	--potential-type "torsion" \
118	--potential-charges 6 6 6 6 \
119	--fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 \
120	--set-threshold 1e-9 \
121	--save-potentials torsion.potentials], 0, [stdout], [ignore])
122	# check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long
123	AT_CHECK([grep "Best parameters with L2 error" stdout \| awk '{if ($8 > 1e-9) exit 1}'], 0, [ignore], [ignore])
124	AT_CHECK([grep "torsion:.particle_type1=6,.particle_type2=6,.particle_type3=6,.particle_type4=6,.spring_constant=.,.equilibrium_distance=.;" torsion.potentials], 0, [ignore], [ignore])
125	#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])
126
127	AT_CLEANUP
128
129	AT_SETUP([Potential - Fit improper potential to ammonia])
130	AT_KEYWORDS([potential parse-homologies fit-potential improper])
131	AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
132	AT_XFAIL_IF([/bin/true])
133
134	file=improper_homology.dat
135	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
136	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
137	AT_CHECK([../../molecuilder \
138	--parse-homologies $file \
139	--set-random-number-engine "lagged_fibonacci607" \
140	--random-number-engine-parameters "seed=1;" \
141	--set-random-number-distribution "uniform_real" \
142	--random-number-distribution-parameters "min=0;max=1;" \
143	--fit-potential \
144	--potential-type "improper" \
145	--potential-charges 1 7 1 1 \
146	--fragment-charges 7 1 1 1 \
147	--set-threshold 3e-4 \
148	--save-potentials improper.potentials], 0, [stdout], [ignore])
149	# check that L_2 error is below 3e-4
150	AT_CHECK([grep "Best parameters with L2 error" stdout \| awk '{if ($8 > 3e-4) exit 1}'], 0, [ignore], [ignore])
151	# check parameters to printed precision
152	AT_CHECK([grep "improper:.particle_type1=1,.particle_type2=7,.particle_type3=1,.particle_type4=1,.spring_constant=.,.equilibrium_distance=.;" improper.potentials], 0, [ignore], [ignore])
153	#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])
154
155	AT_CLEANUP
156
157	AT_SETUP([Potential - Fit LJ potential to argon])
158	AT_KEYWORDS([potential parse-homologies fit-potential lennardjones])
159	AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
160	AT_XFAIL_IF([/bin/true])
161
162	file=lj_homology.dat
163	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
164	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
165	AT_CHECK([../../molecuilder \
166	--parse-homologies $file \
167	--set-random-number-engine "lagged_fibonacci607" \
168	--random-number-engine-parameters "seed=5;" \
169	--set-random-number-distribution "uniform_real" \
170	--random-number-distribution-parameters "min=0;max=1;" \
171	--fit-potential \
172	--potential-type "lennardjones" \
173	--potential-charges 18 18 \
174	--fragment-charges 18 18 \
175	--set-threshold 7e-8 \
176	--save-potentials lj.potentials], 0, [stdout], [ignore])
177	# check that L_2 error is below 7e-11 ... just 7e-8 otherwise test takes too long
178	AT_CHECK([grep "Best parameters with L2 error" stdout \| awk '{if ($8 > 7e-8) exit 1}'], 0, [ignore], [ignore])
179	# check parameters to printed precision
180	AT_CHECK([grep "lennardjones:.particle_type1=18,.particle_type2=18,.epsilon=.,.sigma=.;" lj.potentials], 0, [ignore], [ignore])
181	#AT_CHECK([grep "lennardjones:.particle_type1=18,.particle_type2=18,.epsilon=1.e-05,.sigma=8.2.;" lj.potentials], 0, [ignore], [ignore])
182
183	AT_CLEANUP

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