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Add reusable component test for nn
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@HanatoK
HanatoK committed Jun 29, 2024
1 parent db99497 commit f4d4e54
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8,068 changes: 8,068 additions & 0 deletions namd/tests/library/035_neuralnetwork_reuse/AutoDiff/test.colvars.out
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137 changes: 137 additions & 0 deletions namd/tests/library/035_neuralnetwork_reuse/AutoDiff/test.colvars.state.stripped
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configuration {
step 20
dt 5.000000e-01
}

colvar {
name re1
x -55.296515818863
}

colvar {
name re2
x -0.75889546492974
}

colvar {
name nn_output_1
x 0.42694444355919
extended_x 0.42718363121375
extended_v -1.8096015565055e-05
}

abf {
configuration {
step 20
name abf1
}

samples
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}

22 changes: 22 additions & 0 deletions namd/tests/library/035_neuralnetwork_reuse/AutoDiff/test.colvars.traj
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# step re1 re2 nn_output_1 r_nn_output_1
0 -6.21880618373937e+01 -7.80876901153670e-01 4.27348452931304e-01 4.27348452931304e-01
1 -6.18754404386361e+01 -7.81429640298883e-01 4.27087400544899e-01 4.27348312414008e-01
2 -6.15054170011305e+01 -7.82706144257008e-01 4.26872450296396e-01 4.27346551743906e-01
3 -6.11560973104512e+01 -7.83817658868057e-01 4.26690647683911e-01 4.27342076152309e-01
4 -6.07881772341548e+01 -7.84289786504087e-01 4.26522005235960e-01 4.27338674601854e-01
5 -6.03940065884916e+01 -7.84499763961354e-01 4.26348818295766e-01 4.27335730155590e-01
6 -6.00199282650134e+01 -7.84443110163427e-01 4.26238043055371e-01 4.27334079828963e-01
7 -5.96219679702364e+01 -7.84400127923323e-01 4.26159193274459e-01 4.27337761524583e-01
8 -5.92145017890831e+01 -7.83954022402982e-01 4.26065217585930e-01 4.27338778273542e-01
9 -5.87958229340519e+01 -7.82797623190361e-01 4.25982411875574e-01 4.27331353969824e-01
10 -5.83465821423875e+01 -7.81238911319785e-01 4.25889928078528e-01 4.27321182692511e-01
11 -5.78748770405068e+01 -7.79262158981625e-01 4.25796519562366e-01 4.27310793395096e-01
12 -5.74559110007995e+01 -7.77218463303311e-01 4.25853460937317e-01 4.27299903044534e-01
13 -5.70608281969374e+01 -7.74987346380529e-01 4.25947005263650e-01 4.27286305999077e-01
14 -5.66932781536531e+01 -7.72370167131764e-01 4.26005311535346e-01 4.27270581213223e-01
15 -5.63509965062035e+01 -7.69706367636336e-01 4.25997078773281e-01 4.27255905652364e-01
16 -5.60283119737676e+01 -7.67061796381563e-01 4.26005236400443e-01 4.27240725046359e-01
17 -5.57629072841305e+01 -7.64898584723930e-01 4.26151479874847e-01 4.27224521443315e-01
18 -5.55617363567288e+01 -7.62745027094128e-01 4.26359335262689e-01 4.27208896839964e-01
19 -5.54061637764065e+01 -7.60699012228543e-01 4.26611349581861e-01 4.27194935615553e-01
20 -5.52965158188627e+01 -7.58895464929744e-01 4.26944443559188e-01 4.27183631213753e-01
203 changes: 203 additions & 0 deletions namd/tests/library/035_neuralnetwork_reuse/AutoDiff/test.count
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# 1
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