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Commit 22db3a03 authored by Gareth Tribello's avatar Gareth Tribello
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Changed regtest for PCA so as to test outputting molinfo stuff in pdb

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regtest/dimred/rt-pca/pca-comp.pdb.reference
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View file @ 22db3a03
REMARK TYPE=OPTIMAL
ATOM 1 X RES 0 -3.002 -0.303 1.042 1.00 1.00
ATOM 2 X RES 1 -3.375 -0.131 1.046 1.00 1.00
ATOM 3 X RES 2 -3.376 -0.402 1.084 1.00 1.00
ATOM 4 X RES 3 -3.326 -0.239 1.294 1.00 1.00
ATOM 5 X RES 4 -1.625 -0.479 0.681 1.00 1.00
ATOM 6 X RES 5 -1.001 -0.681 1.355 1.00 1.00
ATOM 7 X RES 6 -1.117 -0.412 -0.407 1.00 1.00
ATOM 8 X RES 7 -1.688 -0.225 -0.895 1.00 1.00
ATOM 9 X RES 8 0.167 -0.648 -0.993 1.00 1.00
ATOM 10 X RES 9 0.264 -1.677 -1.119 1.00 1.00
ATOM 11 X RES 10 0.199 -0.014 -2.349 1.00 1.00
ATOM 12 X RES 11 0.278 0.101 -2.643 1.00 1.00
ATOM 13 X RES 12 0.168 0.098 -2.737 1.00 1.00
ATOM 14 X RES 13 0.174 0.229 -2.704 1.00 1.00
ATOM 15 X RES 14 1.392 -0.272 -0.203 1.00 1.00
ATOM 16 X RES 15 2.259 -0.716 -0.363 1.00 1.00
ATOM 17 X RES 16 1.500 0.569 0.661 1.00 1.00
ATOM 18 X RES 17 0.762 0.889 0.785 1.00 1.00
ATOM 19 X RES 18 2.611 0.994 1.452 1.00 1.00
ATOM 20 X RES 19 2.964 1.128 1.574 1.00 1.00
ATOM 21 X RES 20 2.843 1.185 1.726 1.00 1.00
ATOM 22 X RES 21 2.928 1.006 1.713 1.00 1.00
ATOM 1 CL ALA 1 -3.002 -0.303 1.042 1.00 1.00
ATOM 2 HL1 ALA 1 -3.375 -0.131 1.046 1.00 1.00
ATOM 3 HL2 ALA 1 -3.376 -0.402 1.084 1.00 1.00
ATOM 4 HL3 ALA 1 -3.326 -0.239 1.294 1.00 1.00
ATOM 5 CLP ALA 1 -1.625 -0.479 0.681 1.00 1.00
ATOM 6 OL ALA 1 -1.001 -0.681 1.355 1.00 1.00
ATOM 7 NL ALA 1 -1.117 -0.412 -0.407 1.00 1.00
ATOM 8 HL ALA 1 -1.688 -0.225 -0.895 1.00 1.00
ATOM 9 CA ALA 1 0.167 -0.648 -0.993 1.00 1.00
ATOM 10 HA ALA 1 0.264 -1.677 -1.119 1.00 1.00
ATOM 11 CB ALA 1 0.199 -0.014 -2.349 1.00 1.00
ATOM 12 HB1 ALA 1 0.278 0.101 -2.643 1.00 1.00
ATOM 13 HB2 ALA 1 0.168 0.098 -2.737 1.00 1.00
ATOM 14 HB3 ALA 1 0.174 0.229 -2.704 1.00 1.00
ATOM 15 CRP ALA 1 1.392 -0.272 -0.203 1.00 1.00
ATOM 16 OR ALA 1 2.259 -0.716 -0.363 1.00 1.00
ATOM 17 NR ALA 1 1.500 0.569 0.661 1.00 1.00
ATOM 18 HR ALA 1 0.762 0.889 0.785 1.00 1.00
ATOM 19 CR ALA 1 2.611 0.994 1.452 1.00 1.00
ATOM 20 HR1 ALA 1 2.964 1.128 1.574 1.00 1.00
ATOM 21 HR2 ALA 1 2.843 1.185 1.726 1.00 1.00
ATOM 22 HR3 ALA 1 2.928 1.006 1.713 1.00 1.00
END
REMARK TYPE=DIRECTION
ATOM 1 X RES 0 0.354 0.171 0.229 1.00 1.00
ATOM 2 X RES 1 0.585 0.567 0.558 1.00 1.00
ATOM 3 X RES 2 0.205 0.793 0.037 1.00 1.00
ATOM 4 X RES 3 0.320 0.180 0.111 1.00 1.00
ATOM 5 X RES 4 0.255 -1.235 0.169 1.00 1.00
ATOM 6 X RES 5 0.252 -4.529 0.304 1.00 1.00
ATOM 7 X RES 6 0.252 1.215 -0.073 1.00 1.00
ATOM 8 X RES 7 0.435 3.800 -0.249 1.00 1.00
ATOM 9 X RES 8 0.107 0.313 -0.066 1.00 1.00
ATOM 10 X RES 9 0.093 0.161 1.087 1.00 1.00
ATOM 11 X RES 10 -0.089 -1.113 -0.746 1.00 1.00
ATOM 12 X RES 11 0.480 -3.066 -1.776 1.00 1.00
ATOM 13 X RES 12 -2.025 -1.152 -0.684 1.00 1.00
ATOM 14 X RES 13 1.185 -0.261 -0.272 1.00 1.00
ATOM 15 X RES 14 0.099 1.372 -0.666 1.00 1.00
ATOM 16 X RES 15 0.492 3.830 -2.307 1.00 1.00
ATOM 17 X RES 16 -0.394 -0.438 0.775 1.00 1.00
ATOM 18 X RES 17 -0.608 -2.369 1.984 1.00 1.00
ATOM 19 X RES 18 -0.479 0.302 0.455 1.00 1.00
ATOM 20 X RES 19 -0.662 0.700 0.477 1.00 1.00
ATOM 21 X RES 20 -0.547 0.209 0.491 1.00 1.00
ATOM 22 X RES 21 -0.309 0.548 0.162 1.00 1.00
ATOM 1 CL ALA 1 0.354 0.171 0.229 1.00 1.00
ATOM 2 HL1 ALA 1 0.585 0.567 0.558 1.00 1.00
ATOM 3 HL2 ALA 1 0.205 0.793 0.037 1.00 1.00
ATOM 4 HL3 ALA 1 0.320 0.180 0.111 1.00 1.00
ATOM 5 CLP ALA 1 0.255 -1.235 0.169 1.00 1.00
ATOM 6 OL ALA 1 0.252 -4.529 0.304 1.00 1.00
ATOM 7 NL ALA 1 0.252 1.215 -0.073 1.00 1.00
ATOM 8 HL ALA 1 0.435 3.800 -0.249 1.00 1.00
ATOM 9 CA ALA 1 0.107 0.313 -0.066 1.00 1.00
ATOM 10 HA ALA 1 0.093 0.161 1.087 1.00 1.00
ATOM 11 CB ALA 1 -0.089 -1.113 -0.746 1.00 1.00
ATOM 12 HB1 ALA 1 0.480 -3.066 -1.776 1.00 1.00
ATOM 13 HB2 ALA 1 -2.025 -1.152 -0.684 1.00 1.00
ATOM 14 HB3 ALA 1 1.185 -0.261 -0.272 1.00 1.00
ATOM 15 CRP ALA 1 0.099 1.372 -0.666 1.00 1.00
ATOM 16 OR ALA 1 0.492 3.830 -2.307 1.00 1.00
ATOM 17 NR ALA 1 -0.394 -0.438 0.775 1.00 1.00
ATOM 18 HR ALA 1 -0.608 -2.369 1.984 1.00 1.00
ATOM 19 CR ALA 1 -0.479 0.302 0.455 1.00 1.00
ATOM 20 HR1 ALA 1 -0.662 0.700 0.477 1.00 1.00
ATOM 21 HR2 ALA 1 -0.547 0.209 0.491 1.00 1.00
ATOM 22 HR3 ALA 1 -0.309 0.548 0.162 1.00 1.00
END
REMARK TYPE=DIRECTION
ATOM 1 X RES 0 0.040 -0.180 0.140 1.00 1.00
ATOM 2 X RES 1 0.469 -1.519 2.216 1.00 1.00
ATOM 3 X RES 2 0.337 2.166 0.164 1.00 1.00
ATOM 4 X RES 3 -0.723 -1.344 -1.892 1.00 1.00
ATOM 5 X RES 4 0.011 -0.017 0.057 1.00 1.00
ATOM 6 X RES 5 0.044 0.234 -0.008 1.00 1.00
ATOM 7 X RES 6 -0.006 -0.149 0.077 1.00 1.00
ATOM 8 X RES 7 -0.009 -0.335 0.106 1.00 1.00
ATOM 9 X RES 8 -0.007 -0.045 0.002 1.00 1.00
ATOM 10 X RES 9 0.008 -0.058 -0.089 1.00 1.00
ATOM 11 X RES 10 -0.099 0.067 0.048 1.00 1.00
ATOM 12 X RES 11 2.890 -0.426 -0.116 1.00 1.00
ATOM 13 X RES 12 -2.066 -1.963 -0.898 1.00 1.00
ATOM 14 X RES 13 -1.117 2.728 1.157 1.00 1.00
ATOM 15 X RES 14 0.018 -0.063 0.016 1.00 1.00
ATOM 16 X RES 15 0.077 -0.275 0.135 1.00 1.00
ATOM 17 X RES 16 -0.013 0.160 -0.129 1.00 1.00
ATOM 18 X RES 17 -0.037 0.355 -0.233 1.00 1.00
ATOM 19 X RES 18 0.046 0.169 -0.200 1.00 1.00
ATOM 20 X RES 19 2.278 -3.179 -1.474 1.00 1.00
ATOM 21 X RES 20 0.240 3.803 -2.326 1.00 1.00
ATOM 22 X RES 21 -2.383 -0.130 3.246 1.00 1.00
ATOM 1 CL ALA 1 0.040 -0.180 0.140 1.00 1.00
ATOM 2 HL1 ALA 1 0.469 -1.519 2.216 1.00 1.00
ATOM 3 HL2 ALA 1 0.337 2.166 0.164 1.00 1.00
ATOM 4 HL3 ALA 1 -0.723 -1.344 -1.892 1.00 1.00
ATOM 5 CLP ALA 1 0.011 -0.017 0.057 1.00 1.00
ATOM 6 OL ALA 1 0.044 0.234 -0.008 1.00 1.00
ATOM 7 NL ALA 1 -0.006 -0.149 0.077 1.00 1.00
ATOM 8 HL ALA 1 -0.009 -0.335 0.106 1.00 1.00
ATOM 9 CA ALA 1 -0.007 -0.045 0.002 1.00 1.00
ATOM 10 HA ALA 1 0.008 -0.058 -0.089 1.00 1.00
ATOM 11 CB ALA 1 -0.099 0.067 0.048 1.00 1.00
ATOM 12 HB1 ALA 1 2.890 -0.426 -0.116 1.00 1.00
ATOM 13 HB2 ALA 1 -2.066 -1.963 -0.898 1.00 1.00
ATOM 14 HB3 ALA 1 -1.117 2.728 1.157 1.00 1.00
ATOM 15 CRP ALA 1 0.018 -0.063 0.016 1.00 1.00
ATOM 16 OR ALA 1 0.077 -0.275 0.135 1.00 1.00
ATOM 17 NR ALA 1 -0.013 0.160 -0.129 1.00 1.00
ATOM 18 HR ALA 1 -0.037 0.355 -0.233 1.00 1.00
ATOM 19 CR ALA 1 0.046 0.169 -0.200 1.00 1.00
ATOM 20 HR1 ALA 1 2.278 -3.179 -1.474 1.00 1.00
ATOM 21 HR2 ALA 1 0.240 3.803 -2.326 1.00 1.00
ATOM 22 HR3 ALA 1 -2.383 -0.130 3.246 1.00 1.00
END
regtest/dimred/rt-pca/plumed.dat
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MOLINFO STRUCTURE=diala-template.pdb
ff: COLLECT_FRAMES ATOMS=1-22 STRIDE=1
pca: PCA USE_OUTPUT_DATA_FROM=ff NLOW_DIM=2 METRIC=OPTIMAL
OUTPUT_PCA_PROJECTION USE_OUTPUT_DATA_FROM=pca FILE=pca-comp.pdb
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