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Merge pull request #126 from hjkgrp/test_rmsd
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Add tests for rigorous_rmsd function
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@ralf-meyer
ralf-meyer authored Jan 31, 2023
2 parents 65b2d70 + 9aa42f9 commit a087b63
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46 changes: 46 additions & 0 deletions tests/inputs/rmsd/BUWGOQ.xyz
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44
5fad73dd2b6428eefef6b38f
Cu 11.744500 3.786200 3.439900
Cl 13.835200 4.761600 2.599900
N 12.257100 3.715000 5.341500
C 12.347500 5.084500 5.949800
H 12.113200 5.052800 6.889700
H 13.250100 5.431200 5.867900
N 12.204600 1.853300 2.990300
C 13.471300 2.944000 5.672200
H 13.596100 2.948500 6.634200
H 14.240700 3.378100 5.272100
N 10.514900 4.030900 1.918400
C 13.411800 1.516700 5.194000
H 12.600800 1.107900 5.533400
H 14.164600 1.031100 5.565200
C 13.435600 1.374600 3.694000
H 14.197900 1.867700 3.350900
H 13.570000 0.438700 3.476200
C 11.060700 0.982700 3.379800
H 11.310500 0.061800 3.278600
H 10.306800 1.174300 2.816800
H 10.827700 1.151700 4.295600
C 12.492500 1.693100 1.533700
H 12.710200 0.762700 1.366000
H 13.278600 2.218900 1.317800
C 11.378300 2.096800 0.601500
H 10.576700 1.605400 0.842500
H 11.619700 1.840500 -0.301700
C 11.061900 3.578300 0.617900
H 11.870600 4.077500 0.423200
H 10.418600 3.773000 -0.081900
C 10.003600 5.440200 1.784400
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H 9.065300 5.434200 1.537600
C 10.183100 6.100600 3.093500
C 11.010800 5.462100 3.983200
C 11.397300 5.946500 5.209500
C 10.895500 7.194800 5.571000
H 11.128500 7.570200 6.389400
C 10.047600 7.877700 4.714000
H 9.712200 8.705200 4.972300
C 9.693200 7.360600 3.491600
H 9.129500 7.841500 2.927700
H 9.775200 3.477600 2.130400
H 11.487700 3.135400 5.649000
46 changes: 46 additions & 0 deletions tests/inputs/rmsd/BUWGOQ_final.xyz
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-1.4066843014153758e+03 frame 35 xyz file generated by TeraChem
Cu 0.2158254167 0.0005950532 0.0851857734
Cl 0.3566297180 -0.0033428331 -2.4276433566
N -0.0690154824 1.9813591615 0.4428477162
C -1.4487927726 2.4159274563 0.0491684329
H -1.7493953003 3.2833308898 0.6450959947
H -1.4013273376 2.7237382155 -1.0001996566
N 2.2441589139 0.0007428913 0.5003923820
C 0.9640604153 2.8496217766 -0.1720495401
H 0.7011484912 3.8918565636 0.0475271682
H 0.8989314900 2.6958614809 -1.2522693640
N -0.0695676791 -1.9811740382 0.4418830336
C 2.3672997560 2.5523077443 0.3312183498
H 2.4225041186 2.6944199208 1.4160066042
H 3.0314954557 3.3061838451 -0.1050327097
C 2.9171812408 1.1957284952 -0.0938754794
H 2.8308348444 1.0931125787 -1.1784138085
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H 3.4644433583 0.0029201380 2.2426223559
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46 changes: 46 additions & 0 deletions tests/inputs/rmsd/BUWGOQ_final_reordered.xyz
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44
-1.4066843014153758e+03 frame 35 xyz file generated by TeraChem
Cu 0.2158254167 0.0005950532 0.0851857734
Cl 0.3566297180 -0.0033428331 -2.4276433566
N -0.0690154824 1.9813591615 0.4428477162
C -1.4487927726 2.4159274563 0.0491684329
H -1.3937495659 -2.7089847231 -1.0142144341
H -4.2759182530 -2.1589378140 0.3647816342
N 2.2441589139 0.0007428913 0.5003923820
C 0.9640604153 2.8496217766 -0.1720495401
H 0.7011484912 3.8918565636 0.0475271682
H 0.8989314900 2.6958614809 -1.2522693640
N -0.0695676791 -1.9811740382 0.4418830336
C -4.4135014818 -0.0007369744 0.3830240789
H 2.4225041186 2.6944199208 1.4160066042
H 3.0314954557 3.3061838451 -0.1050327097
C 2.9171812408 1.1957284952 -0.0938754794
H 2.8308348444 1.0931125787 -1.1784138085
H 3.9813135590 1.1405661305 0.1718375293
C 2.3990388643 0.0031916786 1.9790215885
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H 3.4644433583 0.0029201380 2.2426223559
C 2.9171916591 -1.1964978587 -0.0892598428
H 3.9813060835 -1.1401270009 0.1762612623
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22 changes: 22 additions & 0 deletions tests/inputs/rmsd/BUWGOQ_noH.xyz
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20

Cu 11.744500 3.786200 3.439900
Cl 13.835200 4.761600 2.599900
N 12.257100 3.715000 5.341500
C 12.347500 5.084500 5.949800
N 12.204600 1.853300 2.990300
C 13.471300 2.944000 5.672200
N 10.514900 4.030900 1.918400
C 13.411800 1.516700 5.194000
C 13.435600 1.374600 3.694000
C 11.060700 0.982700 3.379800
C 12.492500 1.693100 1.533700
C 11.378300 2.096800 0.601500
C 11.061900 3.578300 0.617900
C 10.003600 5.440200 1.784400
C 10.183100 6.100600 3.093500
C 11.010800 5.462100 3.983200
C 11.397300 5.946500 5.209500
C 10.895500 7.194800 5.571000
C 10.047600 7.877700 4.714000
C 9.693200 7.360600 3.491600
22 changes: 22 additions & 0 deletions tests/inputs/rmsd/BUWGOQ_noH_final.xyz
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20

Cu 0.2158254167 0.0005950532 0.0851857734
Cl 0.3566297180 -0.0033428331 -2.4276433566
N -0.0690154824 1.9813591615 0.4428477162
C -1.4487927726 2.4159274563 0.0491684329
N 2.2441589139 0.0007428913 0.5003923820
C 0.9640604153 2.8496217766 -0.1720495401
N -0.0695676791 -1.9811740382 0.4418830336
C 2.3672997560 2.5523077443 0.3312183498
C 2.9171812408 1.1957284952 -0.0938754794
C 2.3990388643 0.0031916786 1.9790215885
C 2.9171916591 -1.1964978587 -0.0892598428
C 2.3674916655 -2.5515331235 0.3407524212
C 0.9658106438 -2.8521900193 -0.1646858375
C -1.4468071901 -2.4135808440 0.0384893806
C -2.3375176111 -1.2289763819 0.1925325901
C -1.7018807279 0.0004473810 0.1484626222
C -2.3381522665 1.2293710568 0.1962218177
C -3.7325513878 1.2187933130 0.3208427123
C -4.4135014818 -0.0007369744 0.3830240789
C -3.7317832619 -1.2198077418 0.3175571948
88 changes: 88 additions & 0 deletions tests/inputs/rmsd/example_1.xyz
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86
10/18/2018 23:07, XYZ structure generated by mol3D Class, molSimplify
Co 0.000000 0.000000 0.000000
N -0.000952 2.067750 -0.001425
N 2.067766 -0.000950 0.001425
N -2.067764 0.000952 0.001425
N 0.000950 -2.067751 -0.001425
C -1.169301 2.841644 -0.016059
C -0.653312 4.209510 0.004172
C 0.685140 4.228047 -0.000525
C 1.064743 2.789017 0.007601
H -1.262515 5.102310 0.016581
H 1.341744 5.080824 -0.003000
C 2.515400 2.424104 0.010956
C -2.473887 2.494047 -0.031852
C 4.238750 0.668051 -0.002624
C 4.240901 -0.662142 -0.043374
C 2.865249 -1.120152 -0.029335
C 2.860480 1.115955 0.004315
H 5.123920 1.280372 0.009955
H 5.123774 -1.277306 -0.074733
C 2.533300 -2.439131 -0.027572
C -2.838763 -1.110143 0.010953
C -4.179044 -0.742830 0.017696
C -4.216049 0.629382 -0.036023
C -2.902117 1.046419 -0.026935
H -5.038596 -1.400331 0.041565
H -5.108596 1.240275 -0.065690
C 0.755456 -4.271578 0.032003
C -0.574406 -4.276022 0.010552
C -1.089023 -2.925718 0.008900
C 1.067790 -2.829968 -0.002817
H 1.424943 -5.107532 0.056699
H -1.180939 -5.169721 0.008969
C -2.393468 -2.569366 0.009123
C 3.545275 3.492143 0.004788
C 4.275503 3.768788 -1.160229
C 5.246250 4.772243 -1.164412
C 5.481799 5.519316 -0.011071
C 4.758758 5.254879 1.151709
C 3.802191 4.237367 1.164299
H 4.114810 3.171953 -2.056962
H 5.830894 4.955717 -2.062278
H 6.244957 6.293588 -0.012985
H 4.955433 5.826784 2.054718
H 3.269326 4.015519 2.086004
C -3.500107 3.576892 -0.019074
C -4.267211 3.801398 1.135316
C -5.267961 4.774693 1.138938
C -5.498798 5.541269 -0.001698
C -4.737863 5.330598 -1.150668
C -3.749478 4.344667 -1.165875
H -4.113992 3.203258 2.032063
H -5.877154 4.928309 2.027157
H -4.926037 5.926425 -2.041165
H -3.186519 4.178327 -2.082448
C -3.431182 -3.643846 0.001781
C -3.725850 -4.363552 1.167674
C -4.751649 -5.310878 1.169914
C -5.503863 -5.530759 0.015978
C -5.226343 -4.812354 -1.146042
C -4.188633 -3.878504 -1.157105
H -3.157330 -4.182509 2.077877
H -4.968009 -5.872009 2.075170
H -6.308321 -6.262033 0.023103
H -5.820060 -4.975206 -2.041988
H -3.985808 -3.315398 -2.066450
C 3.575891 -3.497857 -0.022088
C 4.337768 -3.743380 1.129965
C 5.308142 -4.747422 1.136921
C 5.509975 -5.528805 -0.000139
C 4.751397 -5.299939 -1.148023
C 3.797149 -4.280590 -1.163571
H 4.183410 -3.130725 2.016191
H 5.908200 -4.912205 2.027429
H 4.904992 -5.908983 -2.034262
H 3.213627 -4.097709 -2.063127
H 6.263684 -6.311140 0.005599
H -6.281503 6.296906 0.000581
C 0.471652 -0.537234 4.244156
C 0.734536 -0.809834 2.920676
N 0.000000 0.000000 2.069739
C -0.707789 0.741259 2.904623
N -0.439044 0.472648 4.213528
H -0.856890 0.933197 5.008495
H 0.845073 -0.960338 5.163838
H 1.415035 -1.547181 2.520716
H -1.433587 1.485795 2.625365
88 changes: 88 additions & 0 deletions tests/inputs/rmsd/example_1_noff.xyz
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86
10/18/2018 23:08, XYZ structure generated by mol3D Class, molSimplify
Co 0.000000 0.000000 0.000000
N -0.000952 2.067750 -0.001425
N 2.067766 -0.000950 0.001425
N -2.067764 0.000952 0.001425
N 0.000950 -2.067751 -0.001425
C -1.151505 2.907978 -0.013935
C -0.705739 4.299764 -0.002482
C 0.657261 4.253279 0.015963
C 1.043916 2.834054 0.022608
H -1.298321 5.204068 -0.004894
H 1.302123 5.121101 0.022866
C 2.476955 2.384874 0.000655
C -2.449914 2.511026 -0.000467
C 4.210881 0.682455 -0.014152
C 4.211760 -0.681088 -0.008162
C 2.884951 -1.087278 0.004287
C 2.885123 1.086249 -0.011327
H 5.098849 1.300339 -0.014828
H 5.101445 -1.295930 -0.016568
C 2.479379 -2.387107 -0.006198
C -2.884809 -1.081421 -0.020975
C -4.209337 -0.682464 -0.020427
C -4.209948 0.682076 -0.008816
C -2.885808 1.082827 0.010121
H -5.091016 -1.308512 -0.025067
H -5.092494 1.306504 -0.015087
C 0.655001 -4.254318 0.011070
C -0.707363 -4.298556 0.028914
C -1.151049 -2.906414 0.021514
C 1.044749 -2.836472 -0.015679
H 1.296883 -5.124643 0.016491
H -1.303387 -5.201158 0.043445
C -2.448455 -2.508549 0.001785
C 3.512066 3.459953 -0.001934
C 4.333547 3.653958 -1.126901
C 5.299237 4.665991 -1.130891
C 5.464518 5.480493 -0.007764
C 4.657681 5.291507 1.117557
C 3.678101 4.291992 1.119270
H 4.214043 3.031164 -2.004770
H 5.920813 4.817680 -2.004120
H 6.218054 6.257992 -0.009555
H 4.792148 5.919384 1.988974
H 3.062871 4.153034 1.999354
C -3.514730 3.552732 -0.001264
C -4.370635 3.692705 1.104393
C -5.363534 4.677461 1.106092
C -5.521460 5.515140 -0.001553
C -4.681106 5.375575 -1.109329
C -3.675215 4.404839 -1.107598
H -4.255391 3.051805 1.970055
H -6.010811 4.791297 1.966013
H -4.808771 6.019768 -1.969633
H -3.032251 4.303679 -1.973349
C -3.513208 -3.548703 0.006634
C -3.702704 -4.368471 1.132039
C -4.709961 -5.338033 1.135050
C -5.522121 -5.508221 0.010217
C -5.334334 -4.701965 -1.116142
C -4.339906 -3.718515 -1.116629
H -3.081481 -4.242975 2.010309
H -4.860872 -5.957846 2.009341
H -6.296306 -6.264279 0.011723
H -5.959711 -4.839637 -1.988923
H -4.202095 -3.102311 -1.996409
C 3.513897 -3.465579 -0.003107
C 4.374221 -3.625435 1.098381
C 5.338376 -4.638206 1.100620
C 5.463505 -5.488475 -0.000980
C 4.618318 -5.333416 -1.102981
C 3.640982 -4.332606 -1.102529
H 4.286007 -2.974934 1.959866
H 5.989377 -4.763598 1.956249
H 4.721379 -5.989070 -1.958032
H 2.995656 -4.220623 -1.965042
H 6.215450 -6.267292 -0.000513
H -6.294939 6.272191 -0.001702
C -0.633538 -0.011661 4.209288
C -1.066274 -0.020178 2.904658
N 0.000000 0.000000 2.069739
C 1.064885 0.017727 2.908749
N 0.706474 0.009293 4.202519
H 1.340116 0.024360 5.031973
H -1.248457 -0.022810 5.099235
H -2.099632 -0.038118 2.592576
H 2.093844 0.037843 2.582969
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