quild.iteration.coord¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | quild.iteration.coord |
| name | QUILD iteration geometry |
| pattern | \s*New\scoordinates\s\(angs\)\sand\ssteps\safter\sIter\_QUILD.* |
| endPattern | .*\d+\s*$\s* |
| offset | -1 |
| endOffset | 2 |
| repeat | * |
| xml:base | quild/quild.iteration.coord.xml |
Input
--------------------------------------------------------
New coordinates (angs) and steps after Iter_QUILD: 1
--------------------------------------------------------
1 C 0.706591105 -3.802679097 -1.608644212 0.003104907 -0.001155176 0.000963408
2 C -0.397688600 -3.284155488 -2.331243034 0.002591074 -0.002534765 0.000892041
3 C 0.577149202 -4.109028971 -0.191056243 0.003278041 -0.000555805 0.001009513
4 C 2.022733947 -3.303377329 -1.840656780 0.002734255 -0.000061716 0.000647007
5 C -0.159039063 -2.342679492 -3.372564243 0.001827564 -0.002672294 0.000458378
6 C -1.645568264 -3.198606267 -1.625456336 0.002473038 -0.003992512 0.000945691
7 C -0.647653368 -3.963856083 0.539287983 0.002844240 -0.003594060 0.001108382
8 C 1.847424618 -3.839318529 0.410850464 0.003308111 -0.000150670 0.000739126
9 C 2.246462173 -2.279165651 -2.801635493 0.001989796 -0.000114794 0.000327887
10 C 2.729730989 -3.303799576 -0.578310086 0.002779666 0.000434566 0.000625614
11 C -1.080787734 -1.278337489 -3.656382772 0.000954457 -0.003481972 0.000099385
12 C 1.161806731 -1.841714265 -3.606520814 0.001395078 -0.001191453 0.000647465
13 C -1.837528049 -3.633303178 -0.242594267 0.002527770 -0.004252727 0.001025274
14 C -2.533982316 -2.109544468 -1.899950978 0.001983944 -0.004351447 0.000654388
15 SC -0.945178864 -1.588219494 0.239599379 0.003209610 -0.004598579 -0.001507212
16 C -0.549868358 -3.468923509 1.933296574 0.002677390 -0.002080965 0.000698831
17 C 1.928836271 -3.418684715 1.738715598 0.003031582 0.000474481 0.000536877
18 C 3.262572284 -1.321496355 -2.512107643 0.002257862 0.000333422 -0.001216655
19 C 3.658546869 -2.282539239 -0.235808302 0.001723876 0.001485618 0.000297999
20 C -2.262252855 -1.122786595 -2.894234294 0.001010199 -0.004355499 0.000362293
21 C -0.334313223 -0.128330511 -4.074180761 0.000095470 -0.002758412 0.000507290
22 C 1.051725897 -0.475925650 -4.039138960 0.000397686 -0.001425504 0.000485336
23 C -2.882775500 -2.782300566 0.310673862 0.002511599 -0.003921555 0.000917669
24 C -3.251832452 -1.801744004 -0.688479068 0.002731051 -0.004055766 0.000868462
25 C -2.747703133 0.192184164 -2.658445748 -0.000433118 -0.004761773 0.000121166
26 C -0.762676330 1.191723509 -3.744904283 -0.000976006 -0.003217668 0.000650530
27 C 2.023767030 0.495729567 -3.680510004 -0.000257543 -0.000598340 0.000132333
28 C -2.752622551 -2.274591805 1.641492941 0.002233546 -0.003154662 0.000383781
29 C -3.608192867 -0.442384691 -0.395369024 -0.005569220 -0.005585740 -0.000962141
30 C -1.617408638 -2.651105641 2.451847614 0.002266826 -0.002441121 0.000533496
31 C 0.738285728 -3.238635539 2.505886270 0.002681907 -0.000034551 0.000068256
32 C -3.093302986 -0.919969520 1.958856248 0.001239494 -0.003463271 -0.000149712
33 C -1.362523155 -1.563139524 3.367073161 0.001063623 -0.001884796 0.000268655
34 C 0.986801976 -2.157840969 3.438088258 0.001655618 0.000264682 -0.000102541
35 C 2.888457339 -2.431859633 2.126950712 0.002146568 0.001454263 0.000248798
36 C -3.415537271 0.519941937 -1.419959372 -0.000079451 -0.005004445 0.000566236
37 C -2.012687482 1.338010137 -3.080628084 -0.001632459 -0.003984764 -0.000395517
38 C -3.787269034 0.015601415 1.028355501 0.000056625 -0.004198118 -0.000448790
39 C -3.180816238 1.921432372 -1.151950537 -0.000674475 -0.004996862 0.000559371
40 SC -1.048630557 1.501212100 -0.029591764 -0.000807953 -0.001098881 0.004965767
41 C -2.241123974 2.405099785 -2.119639552 -0.000909524 -0.004900569 0.000657217
42 C 0.222897335 2.182890767 -3.492226592 -0.001720753 -0.002566294 0.000976364
43 C -3.156493840 2.399244104 0.192213473 -0.002201785 -0.003474232 -0.000187535
44 C -1.204039567 3.347816774 -1.765510386 -0.002142160 -0.003695866 0.000157598
45 C -2.277790862 -0.505898378 3.066350253 -0.000272585 -0.002691638 0.000665482
46 C -0.049995456 -1.277599346 3.840107201 0.000924855 -0.000548385 -0.000294354
47 C -1.905183352 0.854779624 3.255985598 -0.001385058 -0.002142744 0.000341107
48 C -3.270402530 1.407960985 1.221552911 -0.001187567 -0.003505714 -0.000591436
49 C -6.833392346 -0.957248319 -1.160903124 0.007024461 0.017904363 -0.005518933
50 C -6.869469677 0.323766014 -0.700379168 0.009965459 0.016843439 -0.001720023
51 H -7.259567794 -1.210887727 -2.131207948 0.017293660 0.023795357 -0.011749153
52 H -6.378696804 -1.772382528 -0.597203733 -0.011744937 0.012076660 0.001256998
53 C -6.310858126 0.780979419 0.520400417 -0.007672733 0.006359307 0.010396332
54 H -7.349652302 1.081910000 -1.325528975 0.030191083 0.023991582 -0.009021496
55 C -2.153075243 3.383788040 0.587474972 -0.003787747 -0.001751541 -0.000179683
56 C 2.308080514 -1.665501676 3.207094058 0.001417770 0.001053499 0.000230443
57 C 3.741642053 -1.833392386 1.157637663 0.002194180 0.001749390 0.000291267
58 C 2.603534303 -0.287025261 3.368603425 0.000162966 0.001314891 -0.000153361
59 C 0.278005704 0.082671707 4.114981521 -0.000354394 -0.000355257 -0.000126487
60 C 0.002603532 3.241112303 -2.524910734 -0.002457242 -0.001425110 -0.000502439
61 C 1.607636854 1.837040386 -3.464502755 -0.001391507 -0.000998670 0.000222708
62 C -1.146997441 3.846555896 -0.369045743 -0.003417412 -0.002346304 -0.000418336
63 C 1.270012459 3.554273334 -1.946079437 -0.002702808 -0.000428945 -0.000541021
64 C 2.261040092 2.674962279 -2.483239903 -0.001976697 0.000154801 -0.000403184
65 C 3.152399070 0.036067129 -2.942421778 0.001369087 0.000449284 -0.001451570
66 C 1.343783697 3.972258777 -0.616519609 -0.003258648 -0.000400881 -0.000520807
67 C 3.301414442 2.175763709 -1.653819964 -0.001490114 0.001059025 -0.000551914
68 C -2.419214971 1.789842008 2.300925596 -0.001932451 -0.002660684 -0.000184548
69 C -1.708165150 2.975952762 1.915182601 -0.003678021 -0.001256541 0.000231295
70 C 0.155746780 4.105499326 0.170380705 -0.003499791 -0.001910902 -0.000583032
71 C -0.385594217 3.198721905 2.430499200 -0.003197141 -0.001470883 -0.000566654
72 C 0.533121105 3.826014334 1.553575070 -0.003484094 -0.001022565 -0.000548931
73 C 2.418187011 3.545808803 0.225960889 -0.002922346 0.000616052 -0.000502239
74 C -0.647127660 1.142105028 3.826103615 -0.001408359 -0.001167515 0.000120402
75 C -5.574617873 -0.011549693 1.434578405 -0.006747330 0.001228987 0.005983427
76 H -5.766873324 -1.090182652 1.415862741 -0.013472834 0.002449599 0.003293567
77 H -5.526285541 0.381634435 2.456945020 0.001055952 -0.001687468 0.006674266
78 C 3.821805733 0.869480376 -1.972390673 -0.000564035 0.001355990 -0.000754055
79 C 3.385994815 2.625888247 -0.262043521 -0.001927101 0.001482610 -0.000507806
80 SC 2.296651321 0.076477923 -0.108114360 -0.001564540 0.002876440 -0.001143391
81 C 4.441174208 0.004699177 -0.997531490 -0.001006553 0.001995722 -0.000184881
82 C 4.007639420 -1.341687703 -1.273332185 -0.000027237 0.001750982 0.000080894
83 C 4.528688817 0.444544986 0.356817603 -0.000869617 0.002454165 -0.000469925
84 C 1.915808240 3.480974238 1.581266351 -0.002981493 0.000853281 -0.000378455
85 C 3.987668950 1.735127437 0.702270703 -0.000236316 0.002800957 -0.000295317
86 C 2.387852593 2.491170621 2.487485219 -0.002269879 0.001259045 -0.000466110
87 C 3.442250027 1.643586179 2.036984875 -0.002173380 0.001597123 -0.001237793
88 C 4.168622681 -0.477187628 1.410275504 0.002100615 0.001910227 0.000408039
89 C 0.104128025 2.299404013 3.418790740 -0.002359647 -0.000586428 -0.000114852
90 C 3.551550885 0.285727942 2.470233273 -0.000904963 0.001769912 -0.001173875
91 C 1.490234225 1.943832343 3.441728668 -0.002028847 0.000499875 -0.000543520
92 C 1.595977125 0.577125641 3.875717844 -0.000762623 0.000572120 -0.000493354
93 H -6.368040460 1.855488076 0.715222053 -0.016808033 0.003822985 0.022269016
94 N 0.277997613 -0.002442439 0.013715187 -0.003152036 -0.003768902 -0.028710086
Output text
<comment class="example.output" name="quild.iteration.coord">
<module cmlx:lineCount="99" cmlx:templateRef="quild.iteration.coord">
<scalar dataType="xsd:integer" dictRef="a:quildIteration">1</scalar>
<molecule id="quild">
<atomArray>
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<scalar dataType="xsd:integer" dictRef="c:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom id="a2" elementType="C" x3="-0.3976886" y3="-3.284155488" z3="-2.331243034">
<scalar dataType="xsd:integer" dictRef="c:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom id="a3" elementType="C" x3="0.577149202" y3="-4.109028971" z3="-0.191056243">
<scalar dataType="xsd:integer" dictRef="c:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
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</atom>
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</atom>
<atom id="a6" elementType="C" x3="-1.645568264" y3="-3.198606267" z3="-1.625456336">
<scalar dataType="xsd:integer" dictRef="c:serial">6</scalar>
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</atom>
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</atom>
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</atom>
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</atom>
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<atom id="a15" elementType="Sc" x3="-0.945178864" y3="-1.588219494" z3="0.239599379">
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<bond atomRefs2="a67 a79" id="a67_a79" order="S" />
<bond atomRefs2="a68 a69" id="a68_a69" order="S" />
<bond atomRefs2="a69 a71" id="a69_a71" order="S" />
<bond atomRefs2="a70 a72" id="a70_a72" order="D" />
<bond atomRefs2="a71 a72" id="a71_a72" order="S" />
<bond atomRefs2="a71 a89" id="a71_a89" order="D" />
<bond atomRefs2="a72 a84" id="a72_a84" order="S" />
<bond atomRefs2="a73 a79" id="a73_a79" order="D" />
<bond atomRefs2="a73 a84" id="a73_a84" order="S" />
<bond atomRefs2="a74 a89" id="a74_a89" order="S" />
<bond atomRefs2="a75 a76" id="a75_a76" order="S" />
<bond atomRefs2="a75 a77" id="a75_a77" order="S" />
<bond atomRefs2="a78 a80" id="a78_a80" order="S" />
<bond atomRefs2="a78 a81" id="a78_a81" order="S" />
<bond atomRefs2="a79 a85" id="a79_a85" order="S" />
<bond atomRefs2="a80 a81" id="a80_a81" order="S" />
<bond atomRefs2="a80 a82" id="a80_a82" order="S" />
<bond atomRefs2="a80 a83" id="a80_a83" order="S" />
<bond atomRefs2="a80 a85" id="a80_a85" order="S" />
<bond atomRefs2="a80 a88" id="a80_a88" order="S" />
<bond atomRefs2="a80 a94" id="a80_a94" order="S" />
<bond atomRefs2="a81 a82" id="a81_a82" order="S" />
<bond atomRefs2="a81 a83" id="a81_a83" order="S" />
<bond atomRefs2="a83 a85" id="a83_a85" order="S" />
<bond atomRefs2="a83 a88" id="a83_a88" order="S" />
<bond atomRefs2="a84 a86" id="a84_a86" order="D" />
<bond atomRefs2="a85 a87" id="a85_a87" order="S" />
<bond atomRefs2="a86 a87" id="a86_a87" order="S" />
<bond atomRefs2="a86 a91" id="a86_a91" order="S" />
<bond atomRefs2="a87 a90" id="a87_a90" order="D" />
<bond atomRefs2="a88 a90" id="a88_a90" order="S" />
<bond atomRefs2="a89 a91" id="a89_a91" order="S" />
<bond atomRefs2="a91 a92" id="a91_a92" order="D" />
</bondArray>
<property dictRef="cml:molmass">
<scalar dataType="xsd:double" units="unit:dalton">1163.8208699999998</scalar>
</property>
</molecule>
</module>
</comment>
Template definition
<record repeat="1" />
<record>\s*New\scoordinates\s\(angs\)\sand\ssteps\safter\sIter\_QUILD\:{I,a:quildIteration}</record>
<record repeat="2" />
<record id="atom" makeArray="true" repeat="*">{I,c:serial}{A,cc:elementType}{F,cc:x3}{F,cc:y3}{F,cc:z3}.*</record>
<transform process="pullup" repeat="1" xpath=".//cml:scalar[@dictRef='a:quildIteration']" />
<transform process="createMolecule" xpath=".//cml:list[@cmlx:templateRef='atom']/cml:array" id="quild" />
<transform process="pullup" repeat="1" xpath=".//cml:molecule" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />