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  • tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at

    r0ea063 r1dbbeb  
    2626AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    2727AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    28 AT_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 1e-6 \
    39         --save-potentials length.potentials], 0, [stdout], [ignore])
     28AT_CHECK([../../molecuilder --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;" --fit-potential --potential-type "morse" --potential-charges 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6], 0, [stdout], [ignore])
    4029# check that L_2 error is below 1e-6
    4130AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 1e-6) exit 1}'], 0, [ignore], [ignore])
    4231# check parameters to printed precision
    43 AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.27.*,.*equilibrium_distance=1.78.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
     32AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.27.*,.*equilibrium_distance=1.78.*,.*dissociation_energy=0.19.*;" stdout], 0, [ignore], [ignore])
    4433
    4534AT_CLEANUP
    … …  
    5241AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    5342AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    54 AT_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 1e-6 \
    65         --save-potentials harmonic.potentials], 0, [stdout], [ignore])
     43AT_CHECK([../../molecuilder --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;" --fit-potential --potential-type "harmonic_bond" --potential-charges 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6], 0, [stdout], [ignore])
    6644# check that L_2 error is below 1e-6
    6745AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 1e-6) exit 1}'], 0, [ignore], [ignore])
    6846# check parameters to printed precision
    69 AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore])
     47AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" stdout], 0, [ignore], [ignore])
    7048
    7149AT_CLEANUP
    … …  
    7856AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    7957AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    80 AT_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])
     58AT_CHECK([../../molecuilder --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;" --fit-potential --potential-type "harmonic_angle" --potential-charges 1 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6], 0, [stdout], [ignore])
    9259# check that L_2 error is below 1e-6
    9360AT_CHECK([grep "||e||_2:" stdout | awk '{if ($7 > 1e-6) exit 1}'], 0, [ignore], [ignore])
    9461# check parameters to printed precision
    95 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])
     62AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.27.*;" stdout], 0, [ignore], [ignore])
    9663
    9764AT_CLEANUP
    … …  
    10471AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    10572AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    106 AT_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 2e-10 \
    117         --save-potentials torsion.potentials], 0, [stdout], [ignore])
     73AT_CHECK([../../molecuilder --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;" --fit-potential --potential-type "torsion" --potential-charges 6 6 6 6 --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 --set-threshold 2e-10], 0, [stdout], [ignore])
    11874# check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long
    11975AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 2e-10) exit 1}'], 0, [ignore], [ignore])
    120 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])
    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])
     76AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" stdout], 0, [ignore], [ignore])
     77#AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=0.001.*,.*equilibrium_distance=0.99.*;" stdout], 0, [ignore], [ignore])
    12278
    12379AT_CLEANUP
    … …  
    13086AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    13187AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    132 AT_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])
     88AT_CHECK([../../molecuilder --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;" --fit-potential --potential-type "improper" --potential-charges 1 7 1 1 --fragment-charges 7 1 1 1 --set-threshold 3e-4], 0, [stdout], [ignore])
    14489# check that L_2 error is below 3e-4
    14590AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 3e-4) exit 1}'], 0, [ignore], [ignore])
    14691# check parameters to printed precision
    147 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])
    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])
     92AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" stdout], 0, [ignore], [ignore])
     93#AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" stdout], 0, [ignore], [ignore])
    14994
    15095AT_CLEANUP
    … …  
    157102AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    158103AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    159 AT_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-9 \
    170         --save-potentials lj.potentials], 0, [stdout], [ignore])
     104AT_CHECK([../../molecuilder --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=5;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "lennardjones" --potential-charges 18 18 --fragment-charges 18 18 --set-threshold 7e-9], 0, [stdout], [ignore])
    171105# check that L_2 error is below 7e-11 ... just 7e-9 otherwise test takes too long
    172106AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 7e-9) exit 1}'], 0, [ignore], [ignore])
    173107# check parameters to printed precision
    174 AT_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])
     108AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=.*,.*sigma=.*;" stdout], 0, [ignore], [ignore])
     109#AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=1.*e-05,.*sigma=8.2.*;" stdout], 0, [ignore], [ignore])
    176110
    177111AT_CLEANUP
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