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Commit 103f01e7 authored by Giovanni Bussi's avatar Giovanni Bussi
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Merge branch 'v2.3' into v2.4

parents 7b6f2b44 b3f75a96
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regtest/mapping/rt39/all1.pdb 0 → 100644
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ATOM 23 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00
ATOM 9 CA ALA 1 -0.003 -0.019 0.021 1.00 1.00
ATOM 10 HA ALA 1 0.205 -1.051 0.259 1.00 1.00
ATOM 11 CB ALA 1 0.009 0.135 -1.509 1.00 1.00
ATOM 15 CRP ALA 1 1.121 0.799 0.663 1.00 1.00
ATOM 16 OR ALA 1 1.723 1.669 0.043 1.00 1.00
ATOM 17 NR ALA 1 1.423 0.519 1.941 1.00 1.00
ATOM 18 HR ALA 1 0.873 -0.161 2.413 1.00 1.00
ATOM 19 CR ALA 1 2.477 1.187 2.675 1.00 1.00
END
FIXED
ATOM 23 CL ALA 1 -3.175 0.365 2.024 1.00 1.00
ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00
ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00
ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00
ATOM 8 HL ALA 1 -1.807 0.951 -0.044 1.00 1.00
ATOM 9 CA ALA 1 0.009 -0.067 0.033 1.00 1.00
ATOM 10 HA ALA 1 0.175 -1.105 0.283 1.00 1.00
ATOM 11 CB ALA 1 0.027 0.046 -1.501 1.00 1.00
ATOM 15 CRP ALA 1 1.149 0.725 0.654 1.00 1.00
ATOM 16 OR ALA 1 1.835 1.491 -0.011 1.00 1.00
ATOM 17 NR ALA 1 1.380 0.537 1.968 1.00 1.00
ATOM 18 HR ALA 1 0.764 -0.060 2.461 1.00 1.00
ATOM 19 CR ALA 1 2.431 1.195 2.683 1.00 1.00
END
ATOM 23 CL ALA 1 -2.990 0.383 2.277 1.00 1.00
ATOM 5 CLP ALA 1 -1.664 -0.085 1.831 1.00 1.00
ATOM 6 OL ALA 1 -0.987 -0.835 2.533 1.00 1.00
ATOM 7 NL ALA 1 -1.227 0.364 0.646 1.00 1.00
ATOM 8 HL ALA 1 -1.798 0.982 0.124 1.00 1.00
ATOM 9 CA ALA 1 0.026 -0.028 0.044 1.00 1.00
ATOM 10 HA ALA 1 0.224 -1.060 0.284 1.00 1.00
ATOM 11 CB ALA 1 -0.076 0.107 -1.483 1.00 1.00
ATOM 15 CRP ALA 1 1.217 0.776 0.577 1.00 1.00
ATOM 16 OR ALA 1 1.900 1.463 -0.158 1.00 1.00
ATOM 17 NR ALA 1 1.494 0.666 1.888 1.00 1.00
ATOM 18 HR ALA 1 0.882 0.122 2.437 1.00 1.00
ATOM 19 CR ALA 1 2.580 1.341 2.529 1.00 1.00
END
ATOM 23 CL ALA 1 -3.006 0.350 2.252 1.00 1.00
ATOM 5 CLP ALA 1 -1.680 -0.112 1.826 1.00 1.00
ATOM 6 OL ALA 1 -1.025 -0.896 2.508 1.00 1.00
ATOM 7 NL ALA 1 -1.220 0.368 0.654 1.00 1.00
ATOM 8 HL ALA 1 -1.771 1.013 0.137 1.00 1.00
ATOM 9 CA ALA 1 0.040 -0.029 0.062 1.00 1.00
ATOM 10 HA ALA 1 0.210 -1.076 0.277 1.00 1.00
ATOM 11 CB ALA 1 -0.066 0.148 -1.465 1.00 1.00
ATOM 15 CRP ALA 1 1.241 0.738 0.605 1.00 1.00
ATOM 16 OR ALA 1 1.986 1.347 -0.125 1.00 1.00
ATOM 17 NR ALA 1 1.446 0.694 1.940 1.00 1.00
ATOM 18 HR ALA 1 0.796 0.210 2.481 1.00 1.00
ATOM 19 CR ALA 1 2.544 1.350 2.582 1.00 1.00
END
ATOM 23 CL ALA 1 -3.002 0.343 2.271 1.00 1.00
ATOM 5 CLP ALA 1 -1.672 -0.125 1.828 1.00 1.00
ATOM 6 OL ALA 1 -1.028 -0.942 2.486 1.00 1.00
ATOM 7 NL ALA 1 -1.213 0.373 0.670 1.00 1.00
ATOM 8 HL ALA 1 -1.752 1.033 0.169 1.00 1.00
ATOM 9 CA ALA 1 0.041 -0.032 0.055 1.00 1.00
ATOM 10 HA ALA 1 0.201 -1.079 0.245 1.00 1.00
ATOM 11 CB ALA 1 -0.079 0.194 -1.466 1.00 1.00
ATOM 15 CRP ALA 1 1.257 0.720 0.601 1.00 1.00
ATOM 16 OR ALA 1 2.057 1.240 -0.140 1.00 1.00
ATOM 17 NR ALA 1 1.422 0.730 1.942 1.00 1.00
ATOM 18 HR ALA 1 0.740 0.303 2.500 1.00 1.00
ATOM 19 CR ALA 1 2.528 1.373 2.598 1.00 1.00
END
ATOM 23 CL ALA 1 -3.144 1.457 1.417 1.00 1.00
ATOM 5 CLP ALA 1 -1.943 0.587 1.450 1.00 1.00
ATOM 6 OL ALA 1 -1.588 0.028 2.480 1.00 1.00
ATOM 7 NL ALA 1 -1.281 0.449 0.306 1.00 1.00
ATOM 8 HL ALA 1 -1.578 0.914 -0.520 1.00 1.00
ATOM 9 CA ALA 1 -0.132 -0.428 0.139 1.00 1.00
ATOM 10 HA ALA 1 -0.264 -1.291 0.758 1.00 1.00
ATOM 11 CB ALA 1 -0.066 -0.855 -1.329 1.00 1.00
ATOM 15 CRP ALA 1 1.193 0.220 0.554 1.00 1.00
ATOM 16 OR ALA 1 2.195 0.098 -0.140 1.00 1.00
ATOM 17 NR ALA 1 1.224 0.872 1.737 1.00 1.00
ATOM 18 HR ALA 1 0.399 0.943 2.273 1.00 1.00
ATOM 19 CR ALA 1 2.413 1.511 2.254 1.00 1.00
END
ATOM 23 CL ALA 1 -3.140 1.441 1.453 1.00 1.00
ATOM 5 CLP ALA 1 -1.944 0.576 1.465 1.00 1.00
ATOM 6 OL ALA 1 -1.587 -0.018 2.487 1.00 1.00
ATOM 7 NL ALA 1 -1.274 0.465 0.322 1.00 1.00
ATOM 8 HL ALA 1 -1.571 0.957 -0.486 1.00 1.00
ATOM 9 CA ALA 1 -0.124 -0.418 0.135 1.00 1.00
ATOM 10 HA ALA 1 -0.274 -1.304 0.729 1.00 1.00
ATOM 11 CB ALA 1 -0.063 -0.813 -1.347 1.00 1.00
ATOM 15 CRP ALA 1 1.201 0.199 0.572 1.00 1.00
ATOM 16 OR ALA 1 2.227 0.007 -0.072 1.00 1.00
ATOM 17 NR ALA 1 1.215 0.910 1.709 1.00 1.00
ATOM 18 HR ALA 1 0.369 1.020 2.200 1.00 1.00
ATOM 19 CR ALA 1 2.393 1.536 2.237 1.00 1.00
END
ATOM 23 CL ALA 1 -3.140 1.420 1.442 1.00 1.00
ATOM 5 CLP ALA 1 -1.948 0.546 1.448 1.00 1.00
ATOM 6 OL ALA 1 -1.618 -0.065 2.460 1.00 1.00
ATOM 7 NL ALA 1 -1.255 0.469 0.311 1.00 1.00
ATOM 8 HL ALA 1 -1.538 0.979 -0.490 1.00 1.00
ATOM 9 CA ALA 1 -0.107 -0.412 0.124 1.00 1.00
ATOM 10 HA ALA 1 -0.257 -1.312 0.685 1.00 1.00
ATOM 11 CB ALA 1 -0.028 -0.770 -1.375 1.00 1.00
ATOM 15 CRP ALA 1 1.217 0.186 0.600 1.00 1.00
ATOM 16 OR ALA 1 2.269 -0.069 0.026 1.00 1.00
ATOM 17 NR ALA 1 1.193 0.966 1.687 1.00 1.00
ATOM 18 HR ALA 1 0.333 1.114 2.120 1.00 1.00
ATOM 19 CR ALA 1 2.377 1.589 2.240 1.00 1.00
END
ATOM 23 CL ALA 1 -3.110 1.698 0.880 1.00 1.00
ATOM 5 CLP ALA 1 -2.021 0.734 1.142 1.00 1.00
ATOM 6 OL ALA 1 -1.859 0.257 2.258 1.00 1.00
ATOM 7 NL ALA 1 -1.229 0.414 0.114 1.00 1.00
ATOM 8 HL ALA 1 -1.371 0.826 -0.771 1.00 1.00
ATOM 9 CA ALA 1 -0.173 -0.593 0.188 1.00 1.00
ATOM 10 HA ALA 1 -0.481 -1.374 0.851 1.00 1.00
ATOM 11 CB ALA 1 0.011 -1.180 -1.220 1.00 1.00
ATOM 15 CRP ALA 1 1.163 -0.060 0.716 1.00 1.00
ATOM 16 OR ALA 1 2.227 -0.564 0.393 1.00 1.00
ATOM 17 NR ALA 1 1.127 0.960 1.594 1.00 1.00
ATOM 18 HR ALA 1 0.234 1.295 1.847 1.00 1.00
ATOM 19 CR ALA 1 2.303 1.549 2.172 1.00 1.00
END
ATOM 23 CL ALA 1 -3.139 1.652 0.924 1.00 1.00
ATOM 5 CLP ALA 1 -2.039 0.698 1.169 1.00 1.00
ATOM 6 OL ALA 1 -1.868 0.201 2.278 1.00 1.00
ATOM 7 NL ALA 1 -1.239 0.411 0.139 1.00 1.00
ATOM 8 HL ALA 1 -1.385 0.842 -0.737 1.00 1.00
ATOM 9 CA ALA 1 -0.173 -0.574 0.193 1.00 1.00
ATOM 10 HA ALA 1 -0.477 -1.381 0.833 1.00 1.00
ATOM 11 CB ALA 1 0.029 -1.142 -1.231 1.00 1.00
ATOM 15 CRP ALA 1 1.162 -0.048 0.731 1.00 1.00
ATOM 16 OR ALA 1 2.220 -0.597 0.472 1.00 1.00
ATOM 17 NR ALA 1 1.122 1.024 1.537 1.00 1.00
ATOM 18 HR ALA 1 0.233 1.395 1.752 1.00 1.00
ATOM 19 CR ALA 1 2.300 1.629 2.102 1.00 1.00
END
ATOM 23 CL ALA 1 -3.706 1.088 0.468 1.00 1.00
ATOM 5 CLP ALA 1 -2.458 0.598 1.082 1.00 1.00
ATOM 6 OL ALA 1 -2.390 0.404 2.277 1.00 1.00
ATOM 7 NL ALA 1 -1.427 0.382 0.258 1.00 1.00
ATOM 8 HL ALA 1 -1.513 0.559 -0.713 1.00 1.00
ATOM 9 CA ALA 1 -0.157 -0.192 0.685 1.00 1.00
ATOM 10 HA ALA 1 -0.343 -0.912 1.470 1.00 1.00
ATOM 11 CB ALA 1 0.462 -0.936 -0.512 1.00 1.00
ATOM 15 CRP ALA 1 0.840 0.814 1.241 1.00 1.00
ATOM 16 OR ALA 1 2.034 0.549 1.354 1.00 1.00
ATOM 17 NR ALA 1 0.368 2.017 1.650 1.00 1.00
ATOM 18 HR ALA 1 -0.613 2.169 1.589 1.00 1.00
ATOM 19 CR ALA 1 1.215 3.044 2.195 1.00 1.00
END
ATOM 23 CL ALA 1 -3.699 1.173 0.487 1.00 1.00
ATOM 5 CLP ALA 1 -2.464 0.631 1.079 1.00 1.00
ATOM 6 OL ALA 1 -2.402 0.386 2.275 1.00 1.00
ATOM 7 NL ALA 1 -1.434 0.437 0.260 1.00 1.00
ATOM 8 HL ALA 1 -1.516 0.652 -0.701 1.00 1.00
ATOM 9 CA ALA 1 -0.174 -0.174 0.667 1.00 1.00
ATOM 10 HA ALA 1 -0.377 -0.924 1.411 1.00 1.00
ATOM 11 CB ALA 1 0.451 -0.859 -0.570 1.00 1.00
ATOM 15 CRP ALA 1 0.839 0.801 1.280 1.00 1.00
ATOM 16 OR ALA 1 1.999 0.474 1.468 1.00 1.00
ATOM 17 NR ALA 1 0.404 2.024 1.627 1.00 1.00
ATOM 18 HR ALA 1 -0.565 2.225 1.505 1.00 1.00
ATOM 19 CR ALA 1 1.262 3.025 2.214 1.00 1.00
END
ATOM 23 CL ALA 1 -3.653 0.990 1.121 1.00 1.00
ATOM 5 CLP ALA 1 -2.321 0.364 1.249 1.00 1.00
ATOM 6 OL ALA 1 -2.006 -0.222 2.265 1.00 1.00
ATOM 7 NL ALA 1 -1.498 0.501 0.205 1.00 1.00
ATOM 8 HL ALA 1 -1.794 0.978 -0.603 1.00 1.00
ATOM 9 CA ALA 1 -0.190 -0.127 0.128 1.00 1.00
ATOM 10 HA ALA 1 -0.216 -1.086 0.627 1.00 1.00
ATOM 11 CB ALA 1 0.159 -0.359 -1.359 1.00 1.00
ATOM 15 CRP ALA 1 0.933 0.668 0.793 1.00 1.00
ATOM 16 OR ALA 1 2.107 0.313 0.705 1.00 1.00
ATOM 17 NR ALA 1 0.604 1.770 1.498 1.00 1.00
ATOM 18 HR ALA 1 -0.359 1.986 1.593 1.00 1.00
ATOM 19 CR ALA 1 1.573 2.595 2.158 1.00 1.00
END
ATOM 23 CL ALA 1 -3.641 0.954 1.179 1.00 1.00
ATOM 5 CLP ALA 1 -2.294 0.335 1.290 1.00 1.00
ATOM 6 OL ALA 1 -1.964 -0.273 2.288 1.00 1.00
ATOM 7 NL ALA 1 -1.485 0.499 0.235 1.00 1.00
ATOM 8 HL ALA 1 -1.803 0.995 -0.564 1.00 1.00
ATOM 9 CA ALA 1 -0.175 -0.118 0.130 1.00 1.00
ATOM 10 HA ALA 1 -0.203 -1.077 0.601 1.00 1.00
ATOM 11 CB ALA 1 0.162 -0.300 -1.355 1.00 1.00
ATOM 15 CRP ALA 1 0.952 0.671 0.815 1.00 1.00
ATOM 16 OR ALA 1 2.104 0.260 0.791 1.00 1.00
ATOM 17 NR ALA 1 0.633 1.808 1.450 1.00 1.00
ATOM 18 HR ALA 1 -0.328 2.065 1.503 1.00 1.00
ATOM 19 CR ALA 1 1.608 2.627 2.129 1.00 1.00
END
ATOM 23 CL ALA 1 -3.635 0.925 1.244 1.00 1.00
ATOM 5 CLP ALA 1 -2.297 0.305 1.309 1.00 1.00
ATOM 6 OL ALA 1 -1.941 -0.334 2.290 1.00 1.00
ATOM 7 NL ALA 1 -1.500 0.490 0.251 1.00 1.00
ATOM 8 HL ALA 1 -1.827 1.009 -0.537 1.00 1.00
ATOM 9 CA ALA 1 -0.178 -0.110 0.119 1.00 1.00
ATOM 10 HA ALA 1 -0.205 -1.094 0.536 1.00 1.00
ATOM 11 CB ALA 1 0.147 -0.217 -1.379 1.00 1.00
ATOM 15 CRP ALA 1 0.943 0.643 0.832 1.00 1.00
ATOM 16 OR ALA 1 2.074 0.198 0.871 1.00 1.00
ATOM 17 NR ALA 1 0.637 1.821 1.423 1.00 1.00
ATOM 18 HR ALA 1 -0.311 2.123 1.418 1.00 1.00
ATOM 19 CR ALA 1 1.602 2.629 2.109 1.00 1.00
END
ATOM 23 CL ALA 1 -3.632 0.856 1.331 1.00 1.00
ATOM 5 CLP ALA 1 -2.282 0.250 1.355 1.00 1.00
ATOM 6 OL ALA 1 -1.906 -0.403 2.301 1.00 1.00
ATOM 7 NL ALA 1 -1.515 0.478 0.275 1.00 1.00
ATOM 8 HL ALA 1 -1.860 0.990 -0.485 1.00 1.00
ATOM 9 CA ALA 1 -0.192 -0.105 0.098 1.00 1.00
ATOM 10 HA ALA 1 -0.204 -1.121 0.473 1.00 1.00
ATOM 11 CB ALA 1 0.129 -0.136 -1.408 1.00 1.00
ATOM 15 CRP ALA 1 0.931 0.615 0.844 1.00 1.00
ATOM 16 OR ALA 1 2.043 0.122 0.934 1.00 1.00
ATOM 17 NR ALA 1 0.651 1.819 1.388 1.00 1.00
ATOM 18 HR ALA 1 -0.283 2.155 1.349 1.00 1.00
ATOM 19 CR ALA 1 1.624 2.595 2.115 1.00 1.00
END
ATOM 23 CL ALA 1 -3.628 0.823 1.358 1.00 1.00
ATOM 5 CLP ALA 1 -2.277 0.241 1.370 1.00 1.00
ATOM 6 OL ALA 1 -1.871 -0.396 2.325 1.00 1.00
ATOM 7 NL ALA 1 -1.525 0.469 0.284 1.00 1.00
ATOM 8 HL ALA 1 -1.898 0.970 -0.482 1.00 1.00
ATOM 9 CA ALA 1 -0.195 -0.094 0.086 1.00 1.00
ATOM 10 HA ALA 1 -0.203 -1.122 0.423 1.00 1.00
ATOM 11 CB ALA 1 0.146 -0.058 -1.413 1.00 1.00
ATOM 15 CRP ALA 1 0.919 0.599 0.874 1.00 1.00
ATOM 16 OR ALA 1 1.997 0.065 1.039 1.00 1.00
ATOM 17 NR ALA 1 0.655 1.830 1.373 1.00 1.00
ATOM 18 HR ALA 1 -0.248 2.200 1.261 1.00 1.00
ATOM 19 CR ALA 1 1.625 2.581 2.124 1.00 1.00
END
ATOM 23 CL ALA 1 -3.539 0.055 1.657 1.00 1.00
ATOM 5 CLP ALA 1 -2.117 -0.208 1.378 1.00 1.00
ATOM 6 OL ALA 1 -1.453 -0.902 2.125 1.00 1.00
ATOM 7 NL ALA 1 -1.602 0.351 0.289 1.00 1.00
ATOM 8 HL ALA 1 -2.185 0.875 -0.310 1.00 1.00
ATOM 9 CA ALA 1 -0.243 0.129 -0.186 1.00 1.00
ATOM 10 HA ALA 1 -0.041 -0.924 -0.159 1.00 1.00
ATOM 11 CB ALA 1 -0.153 0.625 -1.651 1.00 1.00
ATOM 15 CRP ALA 1 0.852 0.806 0.637 1.00 1.00
ATOM 16 OR ALA 1 2.007 0.400 0.594 1.00 1.00
ATOM 17 NR ALA 1 0.508 1.855 1.401 1.00 1.00
ATOM 18 HR ALA 1 -0.445 2.112 1.454 1.00 1.00
ATOM 19 CR ALA 1 1.460 2.569 2.226 1.00 1.00
END
ATOM 23 CL ALA 1 -3.578 0.084 1.603 1.00 1.00
ATOM 5 CLP ALA 1 -2.140 -0.156 1.375 1.00 1.00
ATOM 6 OL ALA 1 -1.473 -0.732 2.197 1.00 1.00
ATOM 7 NL ALA 1 -1.623 0.335 0.237 1.00 1.00
ATOM 8 HL ALA 1 -2.220 0.753 -0.416 1.00 1.00
ATOM 9 CA ALA 1 -0.253 0.120 -0.195 1.00 1.00
ATOM 10 HA ALA 1 -0.048 -0.931 -0.153 1.00 1.00
ATOM 11 CB ALA 1 -0.128 0.612 -1.663 1.00 1.00
ATOM 15 CRP ALA 1 0.823 0.801 0.637 1.00 1.00
ATOM 16 OR ALA 1 1.969 0.367 0.665 1.00 1.00
ATOM 17 NR ALA 1 0.477 1.912 1.333 1.00 1.00
ATOM 18 HR ALA 1 -0.468 2.199 1.317 1.00 1.00
ATOM 19 CR ALA 1 1.410 2.627 2.163 1.00 1.00
END
ATOM 23 CL ALA 1 -3.113 1.661 1.504 1.00 1.00
ATOM 5 CLP ALA 1 -1.769 1.059 1.566 1.00 1.00
ATOM 6 OL ALA 1 -1.201 0.940 2.629 1.00 1.00
ATOM 7 NL ALA 1 -1.219 0.714 0.392 1.00 1.00
ATOM 8 HL ALA 1 -1.742 0.797 -0.435 1.00 1.00
ATOM 9 CA ALA 1 0.058 0.023 0.242 1.00 1.00
ATOM 10 HA ALA 1 -0.001 -0.896 0.782 1.00 1.00
ATOM 11 CB ALA 1 0.235 -0.295 -1.249 1.00 1.00
ATOM 15 CRP ALA 1 1.299 0.757 0.745 1.00 1.00
ATOM 16 OR ALA 1 2.276 0.138 1.135 1.00 1.00
ATOM 17 NR ALA 1 1.277 2.102 0.736 1.00 1.00
ATOM 18 HR ALA 1 0.447 2.567 0.458 1.00 1.00
ATOM 19 CR ALA 1 2.391 2.896 1.191 1.00 1.00
END
ATOM 23 CL ALA 1 -3.089 1.850 1.546 1.00 1.00
ATOM 5 CLP ALA 1 -1.667 1.457 1.629 1.00 1.00
ATOM 6 OL ALA 1 -0.974 1.868 2.533 1.00 1.00
ATOM 7 NL ALA 1 -1.204 0.683 0.642 1.00 1.00
ATOM 8 HL ALA 1 -1.844 0.360 -0.021 1.00 1.00
ATOM 9 CA ALA 1 0.126 0.105 0.564 1.00 1.00
ATOM 10 HA ALA 1 0.239 -0.555 1.391 1.00 1.00
ATOM 11 CB ALA 1 0.215 -0.722 -0.739 1.00 1.00
ATOM 15 CRP ALA 1 1.311 1.068 0.623 1.00 1.00
ATOM 16 OR ALA 1 2.369 0.726 1.149 1.00 1.00
ATOM 17 NR ALA 1 1.156 2.292 0.077 1.00 1.00
ATOM 18 HR ALA 1 0.273 2.549 -0.285 1.00 1.00
ATOM 19 CR ALA 1 2.201 3.277 0.107 1.00 1.00
END
ATOM 23 CL ALA 1 -3.102 1.775 1.619 1.00 1.00
ATOM 5 CLP ALA 1 -1.661 1.466 1.659 1.00 1.00
ATOM 6 OL ALA 1 -0.945 1.961 2.476 1.00 1.00
ATOM 7 NL ALA 1 -1.205 0.663 0.688 1.00 1.00
ATOM 8 HL ALA 1 -1.854 0.269 0.091 1.00 1.00
ATOM 9 CA ALA 1 0.147 0.134 0.561 1.00 1.00
ATOM 10 HA ALA 1 0.300 -0.545 1.355 1.00 1.00
ATOM 11 CB ALA 1 0.237 -0.632 -0.776 1.00 1.00
ATOM 15 CRP ALA 1 1.306 1.133 0.628 1.00 1.00
ATOM 16 OR ALA 1 2.361 0.819 1.176 1.00 1.00
ATOM 17 NR ALA 1 1.129 2.345 0.068 1.00 1.00
ATOM 18 HR ALA 1 0.252 2.577 -0.315 1.00 1.00
ATOM 19 CR ALA 1 2.150 3.364 0.108 1.00 1.00
END
ATOM 23 CL ALA 1 -3.137 1.689 1.564 1.00 1.00
ATOM 5 CLP ALA 1 -1.674 1.466 1.595 1.00 1.00
ATOM 6 OL ALA 1 -0.991 2.041 2.377 1.00 1.00
ATOM 7 NL ALA 1 -1.178 0.640 0.664 1.00 1.00
ATOM 8 HL ALA 1 -1.829 0.190 0.106 1.00 1.00
ATOM 9 CA ALA 1 0.192 0.170 0.547 1.00 1.00
ATOM 10 HA ALA 1 0.347 -0.550 1.313 1.00 1.00
ATOM 11 CB ALA 1 0.333 -0.536 -0.821 1.00 1.00
ATOM 15 CRP ALA 1 1.325 1.194 0.686 1.00 1.00
ATOM 16 OR ALA 1 2.348 0.906 1.293 1.00 1.00
ATOM 17 NR ALA 1 1.165 2.398 0.103 1.00 1.00
ATOM 18 HR ALA 1 0.311 2.617 -0.339 1.00 1.00
ATOM 19 CR ALA 1 2.173 3.424 0.206 1.00 1.00
END
ATOM 23 CL ALA 1 -3.342 1.726 1.297 1.00 1.00
ATOM 5 CLP ALA 1 -1.882 1.644 1.449 1.00 1.00
ATOM 6 OL ALA 1 -1.296 2.423 2.124 1.00 1.00
ATOM 7 NL ALA 1 -1.259 0.684 0.740 1.00 1.00
ATOM 8 HL ALA 1 -1.839 0.091 0.256 1.00 1.00
ATOM 9 CA ALA 1 0.138 0.295 0.784 1.00 1.00
ATOM 10 HA ALA 1 0.267 -0.321 1.638 1.00 1.00
ATOM 11 CB ALA 1 0.437 -0.541 -0.481 1.00 1.00
ATOM 15 CRP ALA 1 1.207 1.385 0.899 1.00 1.00
ATOM 16 OR ALA 1 2.160 1.248 1.674 1.00 1.00
ATOM 17 NR ALA 1 1.092 2.478 0.129 1.00 1.00
ATOM 18 HR ALA 1 0.291 2.586 -0.440 1.00 1.00
ATOM 19 CR ALA 1 2.044 3.567 0.190 1.00 1.00
END
ATOM 23 CL ALA 1 -3.361 1.726 1.315 1.00 1.00
ATOM 5 CLP ALA 1 -1.890 1.687 1.423 1.00 1.00
ATOM 6 OL ALA 1 -1.302 2.522 2.029 1.00 1.00
ATOM 7 NL ALA 1 -1.285 0.691 0.757 1.00 1.00
ATOM 8 HL ALA 1 -1.865 0.049 0.326 1.00 1.00
ATOM 9 CA ALA 1 0.123 0.321 0.749 1.00 1.00
ATOM 10 HA ALA 1 0.270 -0.331 1.585 1.00 1.00
ATOM 11 CB ALA 1 0.408 -0.470 -0.534 1.00 1.00
ATOM 15 CRP ALA 1 1.192 1.410 0.900 1.00 1.00
ATOM 16 OR ALA 1 2.114 1.273 1.701 1.00 1.00
ATOM 17 NR ALA 1 1.111 2.493 0.112 1.00 1.00
ATOM 18 HR ALA 1 0.326 2.609 -0.490 1.00 1.00
ATOM 19 CR ALA 1 2.068 3.578 0.188 1.00 1.00
END
ATOM 23 CL ALA 1 -3.419 1.747 1.251 1.00 1.00
ATOM 5 CLP ALA 1 -1.947 1.630 1.371 1.00 1.00
ATOM 6 OL ALA 1 -1.331 2.379 2.060 1.00 1.00
ATOM 7 NL ALA 1 -1.380 0.668 0.616 1.00 1.00
ATOM 8 HL ALA 1 -1.992 0.115 0.104 1.00 1.00
ATOM 9 CA ALA 1 0.007 0.227 0.571 1.00 1.00
ATOM 10 HA ALA 1 0.086 -0.578 1.262 1.00 1.00
ATOM 11 CB ALA 1 0.288 -0.306 -0.835 1.00 1.00
ATOM 15 CRP ALA 1 1.132 1.190 0.974 1.00 1.00
ATOM 16 OR ALA 1 1.974 0.858 1.808 1.00 1.00
ATOM 17 NR ALA 1 1.199 2.390 0.352 1.00 1.00
ATOM 18 HR ALA 1 0.482 2.643 -0.277 1.00 1.00
ATOM 19 CR ALA 1 2.218 3.363 0.657 1.00 1.00
END
ATOM 23 CL ALA 1 -3.430 1.748 1.261 1.00 1.00
ATOM 5 CLP ALA 1 -1.958 1.650 1.340 1.00 1.00
ATOM 6 OL ALA 1 -1.333 2.471 1.961 1.00 1.00
ATOM 7 NL ALA 1 -1.392 0.653 0.642 1.00 1.00
ATOM 8 HL ALA 1 -2.018 0.061 0.177 1.00 1.00
ATOM 9 CA ALA 1 -0.005 0.219 0.569 1.00 1.00
ATOM 10 HA ALA 1 0.083 -0.615 1.230 1.00 1.00
ATOM 11 CB ALA 1 0.266 -0.275 -0.863 1.00 1.00
ATOM 15 CRP ALA 1 1.126 1.166 0.993 1.00 1.00
ATOM 16 OR ALA 1 1.918 0.834 1.868 1.00 1.00
ATOM 17 NR ALA 1 1.248 2.346 0.359 1.00 1.00
ATOM 18 HR ALA 1 0.548 2.609 -0.299 1.00 1.00
ATOM 19 CR ALA 1 2.271 3.308 0.675 1.00 1.00
END
ATOM 23 CL ALA 1 -3.438 1.702 1.306 1.00 1.00
ATOM 5 CLP ALA 1 -1.962 1.659 1.317 1.00 1.00
ATOM 6 OL ALA 1 -1.332 2.532 1.870 1.00 1.00
ATOM 7 NL ALA 1 -1.406 0.632 0.671 1.00 1.00
ATOM 8 HL ALA 1 -2.029 0.002 0.252 1.00 1.00
ATOM 9 CA ALA 1 -0.007 0.228 0.554 1.00 1.00
ATOM 10 HA ALA 1 0.103 -0.631 1.184 1.00 1.00
ATOM 11 CB ALA 1 0.255 -0.224 -0.899 1.00 1.00
ATOM 15 CRP ALA 1 1.124 1.169 1.002 1.00 1.00
ATOM 16 OR ALA 1 1.889 0.829 1.901 1.00 1.00
ATOM 17 NR ALA 1 1.265 2.342 0.365 1.00 1.00
ATOM 18 HR ALA 1 0.590 2.614 -0.306 1.00 1.00
ATOM 19 CR ALA 1 2.313 3.280 0.698 1.00 1.00
END
ATOM 23 CL ALA 1 -3.441 1.677 1.342 1.00 1.00
ATOM 5 CLP ALA 1 -1.971 1.666 1.304 1.00 1.00
ATOM 6 OL ALA 1 -1.348 2.594 1.774 1.00 1.00
ATOM 7 NL ALA 1 -1.408 0.602 0.696 1.00 1.00
ATOM 8 HL ALA 1 -2.050 -0.062 0.329 1.00 1.00
ATOM 9 CA ALA 1 -0.014 0.235 0.538 1.00 1.00
ATOM 10 HA ALA 1 0.114 -0.660 1.127 1.00 1.00
ATOM 11 CB ALA 1 0.223 -0.161 -0.935 1.00 1.00
ATOM 15 CRP ALA 1 1.115 1.153 1.020 1.00 1.00
ATOM 16 OR ALA 1 1.857 0.813 1.931 1.00 1.00
ATOM 17 NR ALA 1 1.290 2.335 0.385 1.00 1.00
ATOM 18 HR ALA 1 0.632 2.617 -0.298 1.00 1.00
ATOM 19 CR ALA 1 2.337 3.252 0.749 1.00 1.00
END
ATOM 23 CL ALA 1 -3.443 1.670 1.352 1.00 1.00
ATOM 5 CLP ALA 1 -1.973 1.670 1.295 1.00 1.00
ATOM 6 OL ALA 1 -1.351 2.609 1.744 1.00 1.00
ATOM 7 NL ALA 1 -1.409 0.597 0.704 1.00 1.00
ATOM 8 HL ALA 1 -2.050 -0.076 0.355 1.00 1.00
ATOM 9 CA ALA 1 -0.014 0.237 0.533 1.00 1.00
ATOM 10 HA ALA 1 0.119 -0.663 1.113 1.00 1.00
ATOM 11 CB ALA 1 0.217 -0.147 -0.945 1.00 1.00
ATOM 15 CRP ALA 1 1.115 1.152 1.023 1.00 1.00
ATOM 16 OR ALA 1 1.849 0.808 1.938 1.00 1.00
ATOM 17 NR ALA 1 1.296 2.334 0.388 1.00 1.00
ATOM 18 HR ALA 1 0.638 2.620 -0.293 1.00 1.00
ATOM 19 CR ALA 1 2.342 3.249 0.754 1.00 1.00
END
ATOM 23 CL ALA 1 -3.451 1.630 1.422 1.00 1.00
ATOM 5 CLP ALA 1 -1.983 1.689 1.248 1.00 1.00
ATOM 6 OL ALA 1 -1.374 2.689 1.550 1.00 1.00
ATOM 7 NL ALA 1 -1.421 0.569 0.756 1.00 1.00
ATOM 8 HL ALA 1 -2.045 -0.151 0.513 1.00 1.00
ATOM 9 CA ALA 1 -0.017 0.248 0.499 1.00 1.00
ATOM 10 HA ALA 1 0.149 -0.681 1.023 1.00 1.00
ATOM 11 CB ALA 1 0.171 -0.057 -0.999 1.00 1.00
ATOM 15 CRP ALA 1 1.111 1.147 1.033 1.00 1.00
ATOM 16 OR ALA 1 1.807 0.781 1.969 1.00 1.00
ATOM 17 NR ALA 1 1.327 2.329 0.410 1.00 1.00
ATOM 18 HR ALA 1 0.679 2.635 -0.277 1.00 1.00
ATOM 19 CR ALA 1 2.372 3.237 0.799 1.00 1.00
END
ATOM 23 CL ALA 1 -3.331 1.449 1.617 1.00 1.00
ATOM 5 CLP ALA 1 -1.868 1.399 1.408 1.00 1.00
ATOM 6 OL ALA 1 -1.169 2.255 1.904 1.00 1.00
ATOM 7 NL ALA 1 -1.424 0.371 0.676 1.00 1.00
ATOM 8 HL ALA 1 -2.118 -0.203 0.289 1.00 1.00
ATOM 9 CA ALA 1 -0.062 0.001 0.310 1.00 1.00
ATOM 10 HA ALA 1 -0.008 -1.054 0.497 1.00 1.00
ATOM 11 CB ALA 1 0.131 0.162 -1.216 1.00 1.00
ATOM 15 CRP ALA 1 1.142 0.546 1.099 1.00 1.00
ATOM 16 OR ALA 1 1.741 -0.171 1.894 1.00 1.00
ATOM 17 NR ALA 1 1.537 1.815 0.864 1.00 1.00
ATOM 18 HR ALA 1 0.963 2.391 0.297 1.00 1.00
ATOM 19 CR ALA 1 2.669 2.426 1.513 1.00 1.00
END
ATOM 23 CL ALA 1 -3.321 1.436 1.650 1.00 1.00
ATOM 5 CLP ALA 1 -1.870 1.422 1.372 1.00 1.00
ATOM 6 OL ALA 1 -1.182 2.323 1.789 1.00 1.00
ATOM 7 NL ALA 1 -1.422 0.347 0.697 1.00 1.00
ATOM 8 HL ALA 1 -2.106 -0.263 0.374 1.00 1.00
ATOM 9 CA ALA 1 -0.057 0.008 0.290 1.00 1.00
ATOM 10 HA ALA 1 0.002 -1.051 0.446 1.00 1.00
ATOM 11 CB ALA 1 0.113 0.213 -1.212 1.00 1.00
ATOM 15 CRP ALA 1 1.139 0.538 1.102 1.00 1.00
ATOM 16 OR ALA 1 1.724 -0.196 1.881 1.00 1.00
ATOM 17 NR ALA 1 1.539 1.803 0.879 1.00 1.00
ATOM 18 HR ALA 1 0.972 2.397 0.326 1.00 1.00
ATOM 19 CR ALA 1 2.672 2.407 1.539 1.00 1.00
END
ATOM 23 CL ALA 1 -3.318 1.434 1.657 1.00 1.00
ATOM 5 CLP ALA 1 -1.871 1.426 1.363 1.00 1.00
ATOM 6 OL ALA 1 -1.186 2.341 1.756 1.00 1.00
ATOM 7 NL ALA 1 -1.422 0.343 0.704 1.00 1.00
ATOM 8 HL ALA 1 -2.101 -0.279 0.398 1.00 1.00
ATOM 9 CA ALA 1 -0.058 0.010 0.290 1.00 1.00
ATOM 10 HA ALA 1 0.005 -1.051 0.433 1.00 1.00
ATOM 11 CB ALA 1 0.109 0.227 -1.215 1.00 1.00
ATOM 15 CRP ALA 1 1.138 0.536 1.100 1.00 1.00
ATOM 16 OR ALA 1 1.723 -0.202 1.878 1.00 1.00
ATOM 17 NR ALA 1 1.539 1.802 0.887 1.00 1.00
ATOM 18 HR ALA 1 0.970 2.398 0.335 1.00 1.00
ATOM 19 CR ALA 1 2.675 2.402 1.547 1.00 1.00
END
ATOM 23 CL ALA 1 -3.297 1.417 1.700 1.00 1.00
ATOM 5 CLP ALA 1 -1.874 1.437 1.310 1.00 1.00
ATOM 6 OL ALA 1 -1.214 2.432 1.560 1.00 1.00
ATOM 7 NL ALA 1 -1.412 0.320 0.746 1.00 1.00
ATOM 8 HL ALA 1 -2.060 -0.372 0.544 1.00 1.00
ATOM 9 CA ALA 1 -0.065 0.025 0.282 1.00 1.00
ATOM 10 HA ALA 1 0.023 -1.051 0.357 1.00 1.00
ATOM 11 CB ALA 1 0.071 0.308 -1.213 1.00 1.00
ATOM 15 CRP ALA 1 1.141 0.510 1.103 1.00 1.00
ATOM 16 OR ALA 1 1.724 -0.245 1.863 1.00 1.00
ATOM 17 NR ALA 1 1.541 1.794 0.938 1.00 1.00
ATOM 18 HR ALA 1 0.957 2.397 0.401 1.00 1.00
ATOM 19 CR ALA 1 2.683 2.371 1.604 1.00 1.00
END
ATOM 23 CL ALA 1 -3.283 1.421 1.730 1.00 1.00
ATOM 5 CLP ALA 1 -1.874 1.449 1.277 1.00 1.00
ATOM 6 OL ALA 1 -1.222 2.476 1.436 1.00 1.00
ATOM 7 NL ALA 1 -1.405 0.299 0.773 1.00 1.00
ATOM 8 HL ALA 1 -2.034 -0.422 0.640 1.00 1.00
ATOM 9 CA ALA 1 -0.063 0.028 0.272 1.00 1.00
ATOM 10 HA ALA 1 0.015 -1.050 0.307 1.00 1.00
ATOM 11 CB ALA 1 0.057 0.364 -1.214 1.00 1.00
ATOM 15 CRP ALA 1 1.134 0.492 1.093 1.00 1.00
ATOM 16 OR ALA 1 1.729 -0.288 1.825 1.00 1.00
ATOM 17 NR ALA 1 1.539 1.779 0.976 1.00 1.00
ATOM 18 HR ALA 1 0.945 2.388 0.456 1.00 1.00
ATOM 19 CR ALA 1 2.682 2.335 1.653 1.00 1.00
END
ATOM 23 CL ALA 1 -3.265 1.435 1.760 1.00 1.00
ATOM 5 CLP ALA 1 -1.868 1.457 1.257 1.00 1.00
ATOM 6 OL ALA 1 -1.229 2.500 1.343 1.00 1.00
ATOM 7 NL ALA 1 -1.398 0.292 0.802 1.00 1.00
ATOM 8 HL ALA 1 -2.014 -0.454 0.728 1.00 1.00
ATOM 9 CA ALA 1 -0.067 0.024 0.264 1.00 1.00
ATOM 10 HA ALA 1 0.011 -1.049 0.257 1.00 1.00
ATOM 11 CB ALA 1 0.028 0.426 -1.206 1.00 1.00
ATOM 15 CRP ALA 1 1.144 0.464 1.092 1.00 1.00
ATOM 16 OR ALA 1 1.748 -0.346 1.781 1.00 1.00
ATOM 17 NR ALA 1 1.532 1.754 1.029 1.00 1.00
ATOM 18 HR ALA 1 0.931 2.385 0.536 1.00 1.00
ATOM 19 CR ALA 1 2.676 2.280 1.721 1.00 1.00
END
ATOM 23 CL ALA 1 -3.236 1.453 1.772 1.00 1.00
ATOM 5 CLP ALA 1 -1.865 1.473 1.217 1.00 1.00
ATOM 6 OL ALA 1 -1.244 2.522 1.222 1.00 1.00
ATOM 7 NL ALA 1 -1.388 0.292 0.824 1.00 1.00
ATOM 8 HL ALA 1 -1.982 -0.485 0.827 1.00 1.00
ATOM 9 CA ALA 1 -0.066 0.031 0.248 1.00 1.00
ATOM 10 HA ALA 1 0.018 -1.048 0.230 1.00 1.00
ATOM 11 CB ALA 1 0.011 0.464 -1.213 1.00 1.00
ATOM 15 CRP ALA 1 1.144 0.452 1.088 1.00 1.00
ATOM 16 OR ALA 1 1.767 -0.373 1.737 1.00 1.00
ATOM 17 NR ALA 1 1.517 1.749 1.061 1.00 1.00
ATOM 18 HR ALA 1 0.906 2.387 0.586 1.00 1.00
ATOM 19 CR ALA 1 2.660 2.262 1.754 1.00 1.00
END
ATOM 23 CL ALA 1 -3.225 1.461 1.784 1.00 1.00
ATOM 5 CLP ALA 1 -1.878 1.466 1.191 1.00 1.00
ATOM 6 OL ALA 1 -1.276 2.527 1.106 1.00 1.00
ATOM 7 NL ALA 1 -1.375 0.274 0.839 1.00 1.00
ATOM 8 HL ALA 1 -1.947 -0.517 0.921 1.00 1.00
ATOM 9 CA ALA 1 -0.077 0.024 0.236 1.00 1.00
ATOM 10 HA ALA 1 0.009 -1.048 0.194 1.00 1.00
ATOM 11 CB ALA 1 -0.004 0.503 -1.214 1.00 1.00
ATOM 15 CRP ALA 1 1.144 0.436 1.066 1.00 1.00
ATOM 16 OR ALA 1 1.800 -0.403 1.678 1.00 1.00
ATOM 17 NR ALA 1 1.483 1.736 1.091 1.00 1.00
ATOM 18 HR ALA 1 0.861 2.388 0.647 1.00 1.00
ATOM 19 CR ALA 1 2.642 2.246 1.792 1.00 1.00
END
ATOM 23 CL ALA 1 -3.212 1.465 1.797 1.00 1.00
ATOM 5 CLP ALA 1 -1.874 1.470 1.168 1.00 1.00
ATOM 6 OL ALA 1 -1.286 2.526 1.008 1.00 1.00
ATOM 7 NL ALA 1 -1.363 0.265 0.860 1.00 1.00
ATOM 8 HL ALA 1 -1.914 -0.534 1.016 1.00 1.00
ATOM 9 CA ALA 1 -0.074 0.012 0.232 1.00 1.00
ATOM 10 HA ALA 1 0.001 -1.058 0.173 1.00 1.00
ATOM 11 CB ALA 1 -0.020 0.528 -1.210 1.00 1.00
ATOM 15 CRP ALA 1 1.147 0.408 1.060 1.00 1.00
ATOM 16 OR ALA 1 1.827 -0.445 1.625 1.00 1.00
ATOM 17 NR ALA 1 1.461 1.721 1.140 1.00 1.00
ATOM 18 HR ALA 1 0.821 2.361 0.731 1.00 1.00
ATOM 19 CR ALA 1 2.614 2.214 1.845 1.00 1.00
END
ATOM 23 CL ALA 1 -3.185 1.487 1.790 1.00 1.00
ATOM 5 CLP ALA 1 -1.865 1.480 1.139 1.00 1.00
ATOM 6 OL ALA 1 -1.293 2.532 0.896 1.00 1.00
ATOM 7 NL ALA 1 -1.349 0.268 0.862 1.00 1.00
ATOM 8 HL ALA 1 -1.881 -0.527 1.095 1.00 1.00
ATOM 9 CA ALA 1 -0.065 0.013 0.226 1.00 1.00
ATOM 10 HA ALA 1 -0.006 -1.063 0.151 1.00 1.00
ATOM 11 CB ALA 1 -0.019 0.539 -1.224 1.00 1.00
ATOM 15 CRP ALA 1 1.170 0.398 1.031 1.00 1.00
ATOM 16 OR ALA 1 1.871 -0.463 1.540 1.00 1.00
ATOM 17 NR ALA 1 1.447 1.706 1.159 1.00 1.00
ATOM 18 HR ALA 1 0.788 2.362 0.800 1.00 1.00
ATOM 19 CR ALA 1 2.602 2.205 1.868 1.00 1.00
END
ATOM 23 CL ALA 1 -3.257 1.605 1.105 1.00 1.00
ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00
ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00
ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00
ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00
ATOM 9 CA ALA 1 -0.011 -0.077 0.099 1.00 1.00
ATOM 10 HA ALA 1 0.155 -1.099 0.417 1.00 1.00
ATOM 11 CB ALA 1 0.001 -0.097 -1.439 1.00 1.00
ATOM 15 CRP ALA 1 1.191 0.673 0.683 1.00 1.00
ATOM 16 OR ALA 1 2.015 0.103 1.375 1.00 1.00
ATOM 17 NR ALA 1 1.303 1.983 0.393 1.00 1.00
ATOM 18 HR ALA 1 0.553 2.411 -0.109 1.00 1.00
ATOM 19 CR ALA 1 2.395 2.811 0.843 1.00 1.00
END
FIXED
regtest/mapping/rt39/colvarb.reference 0 → 100644
+ 547
− 0
View file @ 103f01e7
This diff is collapsed.
regtest/mapping/rt39/colvarc.reference 0 → 100644
+ 56
− 0
View file @ 103f01e7
#! FIELDS time p3b.sss p3b.zzz
0.000000 1.9434 0.0001
2.500000 1.0513 0.0000
5.000000 1.3261 0.0001
7.500000 3.0248 0.0001
10.000000 3.1900 0.0001
12.500000 3.9086 0.0001
15.000000 5.5554 0.0001
17.500000 5.7907 0.0000
20.000000 6.8811 0.0000
22.500000 6.8326 0.0001
25.000000 8.1518 0.0000
27.500000 8.4983 0.0000
30.000000 10.1206 0.0000
32.500000 10.2229 0.0001
35.000000 10.9254 0.0001
37.500000 11.6730 0.0001
40.000000 13.4767 0.0001
42.500000 12.8370 0.0000
45.000000 14.5201 0.0001
47.500000 15.5179 0.0000
50.000000 15.0187 0.0000
52.500000 17.1829 0.0000
55.000000 15.7926 0.0001
57.500000 18.0924 0.0001
60.000000 19.5301 0.0000
62.500000 20.5450 0.0000
65.000000 20.1734 0.0001
67.500000 20.4320 0.0000
70.000000 22.1538 0.0001
72.500000 22.6156 0.0001
75.000000 23.5398 0.0001
77.500000 24.2799 0.0001
80.000000 24.3638 0.0001
82.500000 25.7325 0.0000
85.000000 26.9164 0.0000
87.500000 26.0048 0.0001
90.000000 28.4074 0.0001
92.500000 29.6141 0.0001
95.000000 29.6254 0.0001
97.500000 31.3549 0.0001
100.000000 31.1434 0.0001
102.500000 32.4482 0.0001
105.000000 33.3878 0.0000
107.500000 33.5445 0.0001
110.000000 34.5353 0.0001
112.500000 35.1097 0.0001
115.000000 36.8600 0.0001
117.500000 37.0492 0.0001
120.000000 37.7380 0.0001
122.500000 38.0283 0.0000
125.000000 38.9521 0.0000
127.500000 39.1887 0.0001
130.000000 41.9895 0.0001
132.500000 40.6201 0.0000
135.000000 41.9978 0.0001
regtest/mapping/rt39/plumed.dat
+ 7
− 0
View file @ 103f01e7
virtual: CENTER ATOMS=1
p2: PATH REFERENCE=all.pdb LAMBDA=69087 p2: PATH REFERENCE=all.pdb LAMBDA=69087
p2b: PATH REFERENCE=all1.pdb LAMBDA=69087
p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5 p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5
PRINT ARG=p2.spath,p2.zpath,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f PRINT ARG=p2.spath,p2.zpath,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=p2.spath,p2.zpath,p3.sss,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f DUMPDERIVATIVES ARG=p2.spath,p2.zpath,p3.sss,p3.zzz STRIDE=1 FILE=deriv FMT=%8.4f
PRINT ARG=p2.spath,p2.zpath,p2b.spath,p2b.zpath FILE=colvarb FMT=%8.4f
# dummy action to activate the virtual atom every ten frames, as a check
p3b: PATHMSD REFERENCE=all1.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5
PRINT ARG=p3b.sss,p3b.zzz FILE=colvarc STRIDE=500 FMT=%8.4f
src/mapping/Mapping.cpp
+ 4
− 26
View file @ 103f01e7
...@@ -103,8 +103,10 @@ Mapping::Mapping(const ActionOptions&ao): ...@@ -103,8 +103,10 @@ Mapping::Mapping(const ActionOptions&ao):
// Get the arguments and atoms that are required // Get the arguments and atoms that are required
std::vector<AtomNumber> atoms; std::vector<std::string> args; std::vector<AtomNumber> atoms; std::vector<std::string> args;
mymap->getAtomAndArgumentRequirements( atoms, args ); mymap->getAtomAndArgumentRequirements( atoms, args );
requestAtoms( atoms ); std::vector<Value*> req_args; std::vector<Value*> req_args; interpretArgumentList( args, req_args );
interpretArgumentList( args, req_args ); requestArguments( req_args ); if( req_args.size()>0 && atoms.size()>0 ) error("cannot mix atoms and arguments");
if( req_args.size()>0 ) requestArguments( req_args );
if( atoms.size()>0 ) requestAtoms( atoms );
// Duplicate all frames (duplicates are used by sketch-map) // Duplicate all frames (duplicates are used by sketch-map)
// mymap->duplicateFrameList(); // mymap->duplicateFrameList();
// fframes.resize( 2*nfram, 0.0 ); dfframes.resize( 2*nfram, 0.0 ); // fframes.resize( 2*nfram, 0.0 ); dfframes.resize( 2*nfram, 0.0 );
...@@ -128,30 +130,6 @@ Mapping::~Mapping() { ...@@ -128,30 +130,6 @@ Mapping::~Mapping() {
delete mymap; delete mymap;
} }
void Mapping::prepare() {
if( mymap->mappingNeedsSetup() ) {
// Get the arguments and atoms that are required
std::vector<AtomNumber> atoms; std::vector<std::string> args;
mymap->getAtomAndArgumentRequirements( atoms, args );
requestAtoms( atoms ); std::vector<Value*> req_args;
interpretArgumentList( args, req_args ); requestArguments( req_args );
// Duplicate all frames (duplicates are used by sketch-map)
//mymap->duplicateFrameList();
// Get the number of frames in the path
// unsigned nfram=getNumberOfReferencePoints();
// fframes.resize( 2*nfram, 0.0 ); dfframes.resize( 2*nfram, 0.0 );
// plumed_assert( !mymap->mappingNeedsSetup() );
// Resize all derivative arrays
// mymap->setNumberOfAtomsAndArguments( atoms.size(), args.size() );
// Resize forces array
if( getNumberOfAtoms()>0 ) {
forcesToApply.resize( 3*getNumberOfAtoms() + 9 + getNumberOfArguments() );
} else {
forcesToApply.resize( getNumberOfArguments() );
}
}
}
unsigned Mapping::getPropertyIndex( const std::string& name ) const { unsigned Mapping::getPropertyIndex( const std::string& name ) const {
return mymap->getPropertyIndex( name ); return mymap->getPropertyIndex( name );
} }
......
src/mapping/Mapping.h
+ 0
− 2
View file @ 103f01e7
...@@ -95,8 +95,6 @@ public: ...@@ -95,8 +95,6 @@ public:
std::string getArgumentName( unsigned& iarg ); std::string getArgumentName( unsigned& iarg );
/// Get the value of the ith property for the current frame /// Get the value of the ith property for the current frame
double getPropertyValue( const unsigned& current, const unsigned& iprop ) const ; double getPropertyValue( const unsigned& current, const unsigned& iprop ) const ;
/// Stuff to do before we do the calculation
void prepare();
/// Apply the forces /// Apply the forces
void apply(); void apply();
}; };
......
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