cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
http://avogadro.cc/
GNU General Public License v2.0
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Trouble loading chiral carbon nanotubes in .xyz format #956

Open beneller opened 3 years ago

beneller commented 3 years ago

For some reason Avogadro hangs and will never load the following molecular file (.xyz format), even though it is able to load a similar carbon nanotube file with a comparable number of atoms. Any ideas?

364

C 3.802459 -0.000000 -20.613164 C 3.800214 0.130654 -18.121463 C 3.479945 1.532542 -18.197224 C 3.166329 2.105482 -19.480573 C 2.158025 3.130755 -19.556334 C 3.793481 0.261155 -15.629762 C 3.425231 1.651209 -15.705523 C 3.092114 2.213036 -16.988872 C 2.049177 3.203057 -17.064633 C 1.470781 3.506494 -18.347982 C 0.063451 3.801930 -18.423742 C -0.588139 3.756699 -19.707091 C -1.941153 3.269652 -19.782852 C 3.782267 0.391346 -13.138061 C 3.366472 1.767927 -13.213822 C 3.014247 2.317976 -14.497171 C 1.937908 3.271576 -14.572932 C 1.349428 3.554960 -15.856281 C -0.067223 3.801865 -15.932041 C -0.716874 3.734272 -17.215390 C -2.052353 3.201022 -17.291151 C -2.569891 2.802563 -18.574500 C -3.426867 1.647810 -18.650261 C -3.658314 1.037034 -19.933610 C -3.781819 -0.395658 -20.009370 C 3.766587 0.521076 -10.646360 C 3.303737 1.882557 -10.722121 C 2.932821 2.420178 -12.005470 C 1.824351 3.336232 -12.081231 C 1.226480 3.599228 -13.364579 C -0.197817 3.797310 -13.440340 C -0.844762 3.707435 -14.723689 C -2.161130 3.128612 -14.799450 C -2.664671 2.712605 -16.082799 C -3.481463 1.529088 -16.158560 C -3.691786 0.910720 -17.441909 C -3.765990 -0.525370 -17.517669 C -3.620520 -1.162123 -18.801018 C -2.930059 -2.423520 -18.876779 C -2.472076 -2.889210 -20.160128 C -1.222376 -3.600624 -20.235889 C 3.802459 -0.000563 -6.871310 C 3.746458 0.650190 -8.154659 C 3.237101 1.994963 -8.230420 C 2.847930 2.519522 -9.513769 C 1.708639 3.396947 -9.589529 C 1.102085 3.639245 -10.872878 C -0.328178 3.788271 -10.948639 C -0.971653 3.676219 -12.231988 C -2.267355 3.052507 -12.307749 C -2.756304 2.619444 -13.591098 C -3.531948 1.408561 -13.666859 C -3.720899 0.783330 -14.950207 C -3.745715 -0.654461 -15.025968 C -3.578451 -1.285840 -16.309317 C -2.845056 -2.522768 -16.385078 C -2.371342 -2.972446 -17.668427 C -1.097935 -3.640500 -17.744188 C -0.458710 -3.774690 -19.027537 C 0.975844 -3.675109 -19.103297 C 1.590397 -3.453887 -20.386646 C 2.759289 -2.616299 -20.462407 C 3.800233 0.130092 -4.379609 C 3.721905 0.778536 -5.662958 C 3.166641 2.105014 -5.738719 C 2.759676 2.615891 -7.022067 C 1.590909 3.453651 -7.097828 C 0.976388 3.674965 -8.381177 C -0.458151 3.774758 -8.456938 C -1.097396 3.640662 -9.740287 C -2.370902 2.972797 -9.816048 C -2.844682 2.523189 -11.099397 C -3.578261 1.286369 -11.175157 C -3.745618 0.655016 -12.458506 C -3.721015 -0.782779 -12.534267 C -3.532156 -1.408038 -13.817616 C -2.756692 -2.619035 -13.893377 C -2.267807 -3.052171 -15.176726 C -0.972197 -3.676075 -15.252487 C -0.328739 -3.788222 -16.535835 C 1.101546 -3.639408 -16.611596 C 1.708136 -3.397200 -17.894945 C 2.847557 -2.519944 -17.970706 C 3.236805 -1.995442 -19.254055 C 3.746362 -0.650745 -19.329816 C 3.793519 0.260593 -1.887908 C 3.692957 0.905963 -3.171257 C 3.092442 2.212578 -3.247017 C 2.668163 2.709170 -4.530366 C 1.471300 3.506276 -4.606127 C 0.849538 3.706344 -5.889476 C -0.587583 3.756786 -5.965237 C -1.221843 3.600805 -7.248586 C -2.471648 2.889576 -7.324347 C -2.929700 2.423954 -8.607695 C -3.620348 1.162659 -8.683456 C -3.765913 0.525928 -9.966805 C -3.691921 -0.910173 -10.042566 C -3.481690 -1.528573 -11.325915 C -2.665073 -2.712210 -11.401676 C -2.161593 -3.128292 -12.685025 C -0.845311 -3.707310 -12.760785 C -0.198379 -3.797281 -14.044134 C 1.225948 -3.599410 -14.119895 C 1.823857 -3.336502 -15.403244 C 2.932462 -2.420612 -15.479005 C 3.303458 -1.883046 -16.762354 C 3.766510 -0.521634 -16.838114 C 3.782325 0.390786 0.603793 C 3.659647 1.032320 -0.679555 C 3.014590 2.317529 -0.755316 C 2.573499 2.799250 -2.038665 C 1.349954 3.554761 -2.114426 C 0.721684 3.733346 -3.397775 C -0.716321 3.734378 -3.473536 C -1.344847 3.556696 -4.756885 C -2.569476 2.802943 -4.832645 C -3.011259 2.321857 -6.115994 C -3.658160 1.037575 -6.191755 C -3.781760 0.396218 -7.475104 C -3.658467 -1.036492 -7.550865 C -3.427111 -1.647303 -8.834214 C -2.570306 -2.802182 -8.909975 C -2.052827 -3.200718 -10.193323 C -0.717427 -3.734166 -10.269084 C -0.067786 -3.801855 -11.552433 C 1.348901 -3.555160 -11.628194 C 1.937423 -3.271863 -12.911543 C 3.013904 -2.318422 -12.987304 C 3.366210 -1.768425 -14.270653 C 3.782209 -0.391906 -14.346413 C 3.766664 0.520518 3.095495 C 3.622015 1.157458 1.812146 C 2.933179 2.419744 1.736385 C 2.475796 2.886023 0.453036 C 1.227013 3.599047 0.377275 C 0.592978 3.755939 -0.906074 C -0.844213 3.707560 -0.981835 C -1.466263 3.508386 -2.265183 C -2.664270 2.712999 -2.340944 C -3.089261 2.217017 -3.624293 C -3.691652 0.911266 -3.700054 C -3.793141 0.266041 -4.983403 C -3.620692 -1.161587 -5.059164 C -3.368485 -1.764088 -6.342513 C -2.472504 -2.888844 -6.418273 C -1.941637 -3.269365 -7.701622 C -0.588696 -3.756612 -7.777383 C 0.062888 -3.801939 -9.060732 C 1.470262 -3.506712 -9.136493 C 2.048702 -3.203360 -10.419842 C 3.091786 -2.213494 -10.495603 C 3.424986 -1.651716 -11.778951 C 3.793442 -0.261716 -11.854712 C 3.746555 0.649635 5.587196 C 3.580105 1.281229 4.303847 C 2.848303 2.519100 4.228086 C 2.375169 2.969389 2.944737 C 1.102624 3.639082 2.868976 C 0.463572 3.774096 1.585627 C -0.971109 3.676363 1.509867 C -1.585947 3.455933 0.226518 C -2.755916 2.619852 0.150757 C -3.163614 2.109560 -1.132592 C -3.720783 0.783881 -1.208353 C -3.800043 0.135550 -2.491702 C -3.578642 -1.285310 -2.567463 C -3.305881 -1.878789 -3.850811 C -2.371782 -2.972095 -3.926572 C -1.828153 -3.334150 -5.209921 C -0.459269 -3.774622 -5.285682 C 0.193487 -3.797533 -6.569031 C 1.589886 -3.454122 -6.644792 C 2.157562 -3.131074 -7.928141 C 3.166018 -2.105951 -8.003901 C 3.479718 -1.533057 -9.287250 C 3.800195 -0.131217 -9.363011 C 3.722021 0.777985 8.078897 C 3.533967 1.403486 6.795548 C 2.760064 2.615482 6.719787 C 2.271737 3.049247 5.436438 C 0.976932 3.674820 5.360677 C 0.333619 3.787796 4.077329 C -1.096857 3.640824 4.001568 C -1.703758 3.399398 2.718219 C -2.844308 2.523610 2.642458 C -3.234232 1.999611 1.359109 C -3.745521 0.655570 1.283348 C -3.802456 0.004898 -0.000001 C -3.532365 -1.407515 -0.075761 C -3.239373 -1.991271 -1.359110 C -2.268259 -3.051836 -1.434871 C -1.712511 -3.394997 -2.718220 C -0.329300 -3.788174 -2.793981 C 0.323858 -3.788643 -4.077330 C 1.707633 -3.397453 -4.153091 C 2.263873 -3.055090 -5.436439 C 3.236510 -1.995922 -5.512200 C 3.530339 -1.412587 -6.795549 C 3.693091 0.905416 10.570598 C 3.483656 1.524087 9.287249 C 2.668565 2.708775 9.211488 C 2.165622 3.125505 7.928139 C 0.850086 3.706218 7.852379 C 0.203271 3.797022 6.569030 C -1.221310 3.600986 6.493269 C -1.819557 3.338849 5.209920 C -2.929341 2.424388 5.134159 C -3.301030 1.887300 3.850810 C -3.765835 0.526485 3.775049 C -3.800379 -0.125759 2.491701 C -3.481916 -1.528057 2.415940 C -3.169039 -2.101402 1.132591 C -2.162057 -3.127972 1.056830 C -1.594846 -3.451835 -0.226519 C -0.198942 -3.797252 -0.302280 C 0.453847 -3.775278 -1.585629 C 1.823363 -3.336772 -1.661389 C 2.367511 -2.975498 -2.944738 C 3.303179 -1.883535 -3.020499 C 3.576792 -1.290448 -4.303848 C 3.659799 1.031778 13.062299 C 3.429230 1.642887 11.778950 C 2.573914 2.798869 11.703189 C 2.056949 3.198071 10.419841 C 0.722237 3.733239 10.344080 C 0.072683 3.801765 9.060731 C -1.344320 3.556895 8.984970 C -1.933207 3.274356 7.701621 C -3.010915 2.322303 7.625860 C -3.363929 1.772760 6.342511 C -3.781701 0.396778 6.266751 C -3.793814 -0.256268 4.983402 C -3.427355 -1.646796 4.907641 C -3.094962 -2.209051 3.624292 C -2.053301 -3.200414 3.548531 C -1.475297 -3.504597 2.265182 C -0.068349 -3.801845 2.189421 C 0.583299 -3.757454 0.906073 C 1.936939 -3.272150 0.830312 C 2.468352 -2.892393 -0.453037 C 3.365948 -1.768924 -0.528798 C 3.619020 -1.166786 -1.812147 C 3.622186 1.156922 15.554000 C 3.370755 1.759747 14.270651 C 2.476223 2.885657 14.194891 C 1.945847 3.266861 12.911542 C 0.593534 3.755851 12.835781 C -0.057990 3.802017 11.552432 C -1.465743 3.508603 11.476671 C -2.044574 3.205997 10.193322 C -3.088932 2.217475 10.117561 C -3.422856 1.656127 8.834213 C -3.793102 0.266603 8.758452 C -3.782768 -0.386474 7.475103 C -3.368746 -1.763589 7.399342 C -3.017231 -2.314091 6.115993 C -1.942121 -3.269077 6.040232 C -1.354006 -3.553219 4.756883 C 0.062325 -3.801949 4.681123 C 0.712063 -3.735193 3.397774 C 2.048228 -3.203664 3.322013 C 2.566279 -2.805871 2.038664 C 3.424742 -1.652224 1.962903 C 3.656975 -1.041746 0.679554 C 3.580295 1.280699 18.045701 C 3.308299 1.874528 16.762352 C 2.375609 2.969037 16.686592 C 1.832447 3.331792 15.403243 C 0.464131 3.774027 15.327482 C -0.188595 3.797780 14.044133 C -1.585435 3.456167 13.968372 C -2.153526 3.133851 12.685023 C -3.163302 2.110028 12.609263 C -3.477740 1.537538 11.325914 C -3.800023 0.136112 11.250153 C -3.767255 -0.516223 9.966804 C -3.306159 -1.878299 9.891043 C -2.935936 -2.416398 8.607694 C -1.828647 -3.333879 8.531933 C -1.231116 -3.597645 7.248585 C 0.192925 -3.797562 7.172824 C 0.839986 -3.708520 5.889475 C 2.157098 -3.131394 5.813714 C 2.661175 -2.716035 4.530365 C 3.479491 -1.533572 4.454604 C 3.690610 -0.915475 3.171255 C 3.534175 1.402963 20.537402 C 3.241935 1.987096 19.254054 C 2.272188 3.048911 19.178293 C 1.716883 3.392788 17.894944 C 0.334179 3.787746 17.819183 C -0.318978 3.789057 16.535834 C -1.703255 3.399650 16.460073 C -2.259935 3.058004 15.176724 C -3.233936 2.000089 15.100964 C -3.528517 1.417133 13.817615 C -3.802456 0.005461 13.741854 C -3.747293 -0.645363 12.458505 C -3.239668 -1.990791 12.382744 C -2.851173 -2.515851 11.099395 C -1.713013 -3.394744 11.023635 C -1.106772 -3.637823 9.740286 C 0.323297 -3.788691 9.664525 C 0.966916 -3.677468 8.381176 C 2.263421 -3.055426 8.305415 C 2.752928 -2.622992 7.022066 C 3.530130 -1.413109 6.946305 C 3.719887 -0.788123 5.662957 C 1.599291 3.449778 20.386645 C 0.203833 3.796992 20.310884 C -0.448983 3.775859 19.027535 C -1.819063 3.339118 18.951775 C -2.363676 2.978546 17.668426 C -3.300750 1.887789 17.592665 C -3.575127 1.295055 16.309316 C -3.800398 -0.125196 16.233555 C -3.722905 -0.773741 14.950206 C -3.169350 -2.100933 14.874445 C -2.763044 -2.612333 13.591097 C -1.595357 -3.451599 13.515336 C -0.981121 -3.673704 12.231987 C 0.453288 -3.775345 12.156226 C 1.092705 -3.642073 10.872877 C 2.367070 -2.975849 10.797116 C 2.841429 -2.526851 9.513767 C 3.576601 -1.290978 9.438007 C 3.744771 -0.659840 8.154658 C -2.464624 2.895570 20.160127 C -3.363667 1.773258 20.084366 C -3.617514 1.171447 18.801017 C -3.793852 -0.255706 18.725256 C -3.694121 -0.901205 17.441907 C -3.095290 -2.208592 17.366147 C -2.671651 -2.705730 16.082798 C -1.475816 -3.504378 16.007037 C -0.854311 -3.705246 14.723688 C 0.582743 -3.757540 14.647927 C 1.217203 -3.602376 13.364578 C 2.467924 -2.892758 13.288817 C 2.926575 -2.427726 12.005469 C 3.618848 -1.167322 11.929708 C 3.765232 -0.530779 10.646359 C -3.660973 -1.027605 19.933608 C -3.017573 -2.313644 19.857848 C -2.577103 -2.795932 18.574499 C -1.354532 -3.553019 18.498738 C -0.726493 -3.732413 17.215389 C 0.711510 -3.735298 17.139628 C 1.340264 -3.558425 15.856279 C 2.565863 -2.806251 15.780519 C 3.008265 -2.325734 14.497170 C 3.656820 -1.042287 14.421409 C 3.781246 -0.401090 13.138060 C -0.597816 -3.755172 19.707090 C 0.839437 -3.708645 19.631329 C 1.461742 -3.510272 18.347980 C 2.660772 -2.716429 18.272220 C 3.086402 -2.220995 16.988871 C 3.690475 -0.916021 16.913110 C 3.792795 -0.270927 15.629761 C 3.160894 -2.113633 19.480572 C 3.719770 -0.788674 19.404811 C 3.799865 -0.140445 18.121462