Простой пример:
Код:
def iterate(name, chain, x, y, z): f.write("%s %s %s %s %s\n" % (name, chain, x, y, z)) f = open("atoms.txt", "w") myspace = {'iterate': iterate} cmd.iterate_state(0, "(all)", "iterate(name, chain, x, y, z)", space=myspace) f.close()
Результат:
Код:
N A -53.69499969482422 -26.375 -67.31700134277344 CA A -52.67300033569336 -25.91699981689453 -66.38099670410156 C A -53.268001556396484 -25.674999237060547 -65.0009994506836 O A -52.56700134277344 -25.743000030517578 -63.992000579833984 CB A -52.00299835205078 -24.641000747680664 -66.89299774169922 CG A -51.0629997253418 -24.868999481201172 -68.04000091552734 CD1 A -50.316001892089844 -26.0310001373291 -68.12000274658203 CD2 A -50.926998138427734 -23.92099952697754 -69.04399871826172 CE1 A -49.448001861572266 -26.249000549316406 -69.1760025024414 CE2 A -50.060001373291016 -24.132999420166016 -70.10600280761719 CZ A -49.32099914550781 -25.301000595092773 -70.16999816894531 N A -54.569000244140625 -25.381000518798828 -64.96600341796875 CA A -55.231998443603516 -25.152000427246094 -63.69499969482422 C A -55.32699966430664 -26.405000686645508 -62.85300064086914 O A -55.24100112915039 -26.34000015258789 -61.624000549316406 N A -55.499000549316406 -27.559999465942383 -63.49399948120117 CA A -55.512001037597656 -28.815000534057617 -62.7599983215332 C A -54.167999267578125 -29.12700080871582 -62.112998962402344 O A -54.1150016784668 -29.979999542236328 -61.22100067138672 CB A -55.92499923706055 -29.95599937438965 -63.69300079345703 N A -53.09400177001953 -28.451000213623047 -62.5260009765625 CA A -51.75299835205078 -28.697999954223633 -62.00299835205078 C A -51.38600158691406 -27.6200008392334 -60.992000579833984 O A -51.26599884033203 -27.895000457763672 -59.792999267578125 CB A -50.7130012512207 -28.759000778198242 -63.138999938964844 CG1 A -49.3849983215332 -29.312000274658203 -62.63199996948242 CG2 A -51.236000061035156 -29.60300064086914 -64.28500366210938 N A -51.20100021362305 -26.386999130249023 -61.47600173950195 CA A -50.724998474121094 -25.305999755859375 -60.61600112915039 C A -51.694000244140625 -25.030000686645508 -59.4739990234375 O A -51.27199935913086 -24.791000366210938 -58.334999084472656 CB A -50.50299835205078 -24.038000106811523 -61.44300079345703 CG A -49.31800079345703 -24.110000610351562 -62.36600112915039 CD1 A -49.43000030517578 -24.697999954223633 -63.61600112915039 CD2 A -48.09400177001953 -23.58099937438965 -61.98699951171875 CE1 A -48.34199905395508 -24.761999130249023 -64.46900177001953 CE2 A -47.00299835205078 -23.638999938964844 -62.8390007019043 CZ A -47.12699890136719 -24.229000091552734 -64.0790023803711 N A -52.99599838256836 -25.062000274658203 -59.75600051879883 CA A -54.02899932861328 -24.773000717163086 -58.77199935913086 C A -54.566001892089844 -26.025999069213867 -58.0880012512207 O A -55.694000244140625 -26.0049991607666 -57.58599853515625 CB A -55.185001373291016 -24.013999938964844 -59.426998138427734 CG A -54.87799835205078 -22.548999786376953 -59.64699935913086 ND2 A -55.89799880981445 -21.79199981689453 -60.03799819946289 OD1 A -53.74399948120117 -22.101999282836914 -59.47100067138672 N A -53.79199981689453 -27.108999252319336 -58.06100082397461 CA A -54.24100112915039 -28.33799934387207 -57.422000885009766