populations¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | populations |
| pattern | \s*atom\s*charge.* |
| endPattern | \s*\w.*$\s* |
| endPattern2 | ~ |
| endOffset | 1 |
| xml:base | population/populations.xml |
Input
atom charge n(s) n(p) n(d) n(f) n(g)
1c -0.05111 3.23232 2.77390 0.04488
2c 0.05267 3.24420 2.65701 0.04612
3c -0.04145 3.22136 2.77473 0.04535
4c -0.05618 3.23473 2.77618 0.04528
5c -0.03783 3.22845 2.76448 0.04491
6c 0.01836 3.25271 2.68472 0.04422
7c -0.01972 3.23112 2.74372 0.04488
8c -0.02691 3.22806 2.75448 0.04437
9c 0.00406 3.24437 2.70298 0.04860
10c -0.01023 3.24625 2.71758 0.04640
11c -0.01023 3.24625 2.71758 0.04640
12c -0.05618 3.23473 2.77618 0.04528
13c -0.05111 3.23232 2.77390 0.04488
14c 0.05267 3.24420 2.65701 0.04612
15c -0.04145 3.22136 2.77473 0.04535
16c -0.06107 3.25312 2.76244 0.04551
17c -0.00220 3.26197 2.69741 0.04282
18c -0.00220 3.26197 2.69741 0.04282
19c 0.01836 3.25271 2.68472 0.04422
20c -0.03783 3.22845 2.76448 0.04491
21c -0.01972 3.23112 2.74372 0.04488
22c -0.11931 3.29464 2.77667 0.04800
23c 0.13552 3.32267 2.48978 0.05204
24c -0.11931 3.29464 2.77667 0.04800
25c -0.11931 3.29464 2.77667 0.04800
26c -0.01023 3.24625 2.71758 0.04640
27c -0.02691 3.22806 2.75448 0.04437
28c 0.00406 3.24437 2.70298 0.04860
29c -0.01023 3.24625 2.71758 0.04640
30c -0.05111 3.23232 2.77390 0.04488
31c 0.05267 3.24420 2.65701 0.04612
32c -0.04145 3.22136 2.77473 0.04535
33c -0.05618 3.23473 2.77618 0.04528
34c -0.01023 3.24625 2.71758 0.04640
35c 0.00406 3.24437 2.70298 0.04860
36c -0.01023 3.24625 2.71758 0.04640
37c -0.02691 3.22806 2.75448 0.04437
38c -0.04145 3.22136 2.77473 0.04535
39c -0.05111 3.23232 2.77390 0.04488
40c 0.05267 3.24420 2.65701 0.04612
41c -0.05618 3.23473 2.77618 0.04528
42c -0.05618 3.23473 2.77618 0.04528
43c 0.05267 3.24420 2.65701 0.04612
44c -0.04145 3.22136 2.77473 0.04535
45c -0.05111 3.23232 2.77390 0.04488
46c -0.05618 3.23473 2.77618 0.04528
47c 0.05267 3.24420 2.65701 0.04612
48c -0.04145 3.22136 2.77473 0.04535
49c -0.05111 3.23232 2.77390 0.04488
50c -0.03783 3.22845 2.76448 0.04491
51c 0.01836 3.25271 2.68472 0.04422
52c -0.01972 3.23112 2.74372 0.04488
53c 0.03807 3.20095 2.71311 0.04787
54c -0.05619 3.22690 2.78163 0.04766
55c -0.06107 3.25312 2.76244 0.04551
56c -0.00220 3.26197 2.69741 0.04282
57c -0.00220 3.26197 2.69741 0.04282
58c -0.06107 3.25312 2.76244 0.04551
59c -0.03783 3.22845 2.76448 0.04491
60c -0.01972 3.23112 2.74372 0.04488
61c 0.01836 3.25271 2.68472 0.04422
62c -0.01479 3.28840 2.67578 0.05061
63c -0.01479 3.28840 2.67578 0.05061
64c -0.01479 3.28840 2.67578 0.05061
65c -0.01479 3.28840 2.67578 0.05061
66c -0.05619 3.22690 2.78163 0.04766
67c -0.06107 3.25312 2.76244 0.04551
68c 0.03807 3.20095 2.71311 0.04787
69c -0.03783 3.22845 2.76448 0.04491
70c -0.06107 3.25312 2.76244 0.04551
71c -0.00220 3.26197 2.69741 0.04282
72c -0.00220 3.26197 2.69741 0.04282
73c 0.01836 3.25271 2.68472 0.04422
74c -0.01972 3.23112 2.74372 0.04488
75c 0.03807 3.20095 2.71311 0.04787
76c -0.05619 3.22690 2.78163 0.04766
77c -0.01972 3.23112 2.74372 0.04488
78c 0.01836 3.25271 2.68472 0.04422
79c -0.03783 3.22845 2.76448 0.04491
80c -0.01479 3.28840 2.67578 0.05061
81c -0.01479 3.28840 2.67578 0.05061
82c -0.06107 3.25312 2.76244 0.04551
83sc 0.90189 2.11188 6.17957 1.72652 0.08014
84sc 0.78471 2.11747 6.16853 1.83477 0.09452
Input
atom charge n(s) n(p) n(d) n(f) n(g)
1 c 0.38831 2.82152 2.78257 0.00760 0.00000 0.00000
2 c -0.28006 2.96303 3.31384 0.00319 0.00000 0.00000
3 c -0.29805 2.95382 3.34117 0.00306 0.00000 0.00000
4 c 0.30863 2.81657 2.86796 0.00684 0.00000 0.00000
5 c -0.26135 2.95502 3.30331 0.00302 0.00000 0.00000
6 c -0.27931 2.96474 3.31137 0.00321 0.00000 0.00000
7 h 0.23929 0.76071 0.00000 0.00000 0.00000 0.00000
8 h 0.22228 0.77772 0.00000 0.00000 0.00000 0.00000
9 h 0.23891 0.76109 0.00000 0.00000 0.00000 0.00000
10 h 0.23958 0.76042 0.00000 0.00000 0.00000 0.00000
11 f -0.32883 3.82079 5.50537 0.00267 0.00000 0.00000
12 o -0.64730 3.65574 4.98631 0.00526 0.00000 0.00000
13 h 0.45789 0.54211 0.00000 0.00000 0.00000 0.00000
Output text
<comment class="example.output" id="populations">
<module cmlx:templateRef="populations">
<array dataType="xsd:integer" size="84" dictRef="cc:serial">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
<array dataType="xsd:string" size="84" dictRef="cc:atomType">c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c sc sc</array>
<array dataType="xsd:double" size="84" dictRef="x:charge">-0.05111 0.05267 -0.04145 -0.05618 -0.03783 0.01836 -0.01972 -0.02691 0.00406 -0.01023 -0.01023 -0.05618 -0.05111 0.05267 -0.04145 -0.06107 -0.0022 -0.0022 0.01836 -0.03783 -0.01972 -0.11931 0.13552 -0.11931 -0.11931 -0.01023 -0.02691 0.00406 -0.01023 -0.05111 0.05267 -0.04145 -0.05618 -0.01023 0.00406 -0.01023 -0.02691 -0.04145 -0.05111 0.05267 -0.05618 -0.05618 0.05267 -0.04145 -0.05111 -0.05618 0.05267 -0.04145 -0.05111 -0.03783 0.01836 -0.01972 0.03807 -0.05619 -0.06107 -0.0022 -0.0022 -0.06107 -0.03783 -0.01972 0.01836 -0.01479 -0.01479 -0.01479 -0.01479 -0.05619 -0.06107 0.03807 -0.03783 -0.06107 -0.0022 -0.0022 0.01836 -0.01972 0.03807 -0.05619 -0.01972 0.01836 -0.03783 -0.01479 -0.01479 -0.06107 0.90189 0.78471</array>
<array dataType="xsd:double" size="84" dictRef="x:s">3.23232 3.2442 3.22136 3.23473 3.22845 3.25271 3.23112 3.22806 3.24437 3.24625 3.24625 3.23473 3.23232 3.2442 3.22136 3.25312 3.26197 3.26197 3.25271 3.22845 3.23112 3.29464 3.32267 3.29464 3.29464 3.24625 3.22806 3.24437 3.24625 3.23232 3.2442 3.22136 3.23473 3.24625 3.24437 3.24625 3.22806 3.22136 3.23232 3.2442 3.23473 3.23473 3.2442 3.22136 3.23232 3.23473 3.2442 3.22136 3.23232 3.22845 3.25271 3.23112 3.20095 3.2269 3.25312 3.26197 3.26197 3.25312 3.22845 3.23112 3.25271 3.2884 3.2884 3.2884 3.2884 3.2269 3.25312 3.20095 3.22845 3.25312 3.26197 3.26197 3.25271 3.23112 3.20095 3.2269 3.23112 3.25271 3.22845 3.2884 3.2884 3.25312 2.11188 2.11747</array>
<array dataType="xsd:double" size="84" dictRef="x:p">2.7739 2.65701 2.77473 2.77618 2.76448 2.68472 2.74372 2.75448 2.70298 2.71758 2.71758 2.77618 2.7739 2.65701 2.77473 2.76244 2.69741 2.69741 2.68472 2.76448 2.74372 2.77667 2.48978 2.77667 2.77667 2.71758 2.75448 2.70298 2.71758 2.7739 2.65701 2.77473 2.77618 2.71758 2.70298 2.71758 2.75448 2.77473 2.7739 2.65701 2.77618 2.77618 2.65701 2.77473 2.7739 2.77618 2.65701 2.77473 2.7739 2.76448 2.68472 2.74372 2.71311 2.78163 2.76244 2.69741 2.69741 2.76244 2.76448 2.74372 2.68472 2.67578 2.67578 2.67578 2.67578 2.78163 2.76244 2.71311 2.76448 2.76244 2.69741 2.69741 2.68472 2.74372 2.71311 2.78163 2.74372 2.68472 2.76448 2.67578 2.67578 2.76244 6.17957 6.16853</array>
<array dataType="xsd:double" size="84" dictRef="x:d">0.04488 0.04612 0.04535 0.04528 0.04491 0.04422 0.04488 0.04437 0.0486 0.0464 0.0464 0.04528 0.04488 0.04612 0.04535 0.04551 0.04282 0.04282 0.04422 0.04491 0.04488 0.048 0.05204 0.048 0.048 0.0464 0.04437 0.0486 0.0464 0.04488 0.04612 0.04535 0.04528 0.0464 0.0486 0.0464 0.04437 0.04535 0.04488 0.04612 0.04528 0.04528 0.04612 0.04535 0.04488 0.04528 0.04612 0.04535 0.04488 0.04491 0.04422 0.04488 0.04787 0.04766 0.04551 0.04282 0.04282 0.04551 0.04491 0.04488 0.04422 0.05061 0.05061 0.05061 0.05061 0.04766 0.04551 0.04787 0.04491 0.04551 0.04282 0.04282 0.04422 0.04488 0.04787 0.04766 0.04488 0.04422 0.04491 0.05061 0.05061 0.04551 1.72652 1.83477</array>
<array dataType="xsd:double" size="84" dictRef="x:f">-1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.08014 0.09452</array>
<array dataType="xsd:double" size="84" dictRef="x:g">-1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0</array>
</module>
</comment>
Output text
<comment class="example.output" id="populations2">
<module cmlx:templateRef="populations">
<array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
<array dataType="xsd:string" dictRef="cc:atomType" size="43">fe n n n n n n n n n n n n n n n n n n n n n n n n c c c c c c h h h h h h h h h h h h</array>
<array dataType="xsd:double" dictRef="x:charge" size="43">0.29209 -0.10253 -0.10253 -0.08969 -0.08969 0.03584 0.03584 -0.05936 -0.05936 -0.05027 -0.05027 -0.12596 -0.12596 -0.06467 -0.06467 -0.05369 -0.05369 -0.13139 -0.13139 -0.05562 -0.05562 -0.05202 -0.05202 -0.12955 -0.12955 0.06453 0.06453 0.06052 0.06052 0.05740 0.05740 0.21683 0.21683 0.29732 0.29732 0.21652 0.21652 0.29719 0.29719 0.22385 0.22385 0.29871 0.29871</array>
<array dataType="xsd:double" dictRef="x:s" size="43">6.56555 3.61036 3.61036 3.60363 3.60363 3.53412 3.53412 3.75597 3.75597 3.39404 3.39404 3.72530 3.72530 3.76035 3.76035 3.39827 3.39827 3.72335 3.72335 3.75380 3.75380 3.39753 3.39753 3.72863 3.72863 3.18400 3.18400 3.18672 3.18672 3.18729 3.18729 0.76036 0.76036 0.66526 0.66526 0.76061 0.76061 0.66538 0.66538 0.75298 0.75298 0.66385 0.66385</array>
<array dataType="xsd:double" dictRef="x:p" size="43">12.59879 3.40843 3.40843 3.40223 3.40223 3.33958 3.33958 3.19854 3.19854 3.57129 3.57129 3.29380 3.29380 3.19950 3.19950 3.57026 3.57026 3.30131 3.30131 3.19693 3.19693 3.56937 3.56937 3.29371 3.29371 2.60852 2.60852 2.60995 2.60995 2.60963 2.60963 0.02281 0.02281 0.03742 0.03742 0.02287 0.02287 0.03743 0.03743 0.02317 0.02317 0.03744 0.03744</array>
<array dataType="xsd:double" dictRef="x:d" size="43">6.54256 0.07828 0.07828 0.07832 0.07832 0.08479 0.08479 0.09683 0.09683 0.07849 0.07849 0.09890 0.09890 0.09680 0.09680 0.07871 0.07871 0.09876 0.09876 0.09686 0.09686 0.07867 0.07867 0.09922 0.09922 0.12691 0.12691 0.12672 0.12672 0.12939 0.12939 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
<array dataType="xsd:double" dictRef="x:f" size="43">0.00101 0.00547 0.00547 0.00550 0.00550 0.00567 0.00567 0.00801 0.00801 0.00644 0.00644 0.00795 0.00795 0.00802 0.00802 0.00645 0.00645 0.00798 0.00798 0.00803 0.00803 0.00645 0.00645 0.00799 0.00799 0.01605 0.01605 0.01610 0.01610 0.01628 0.01628 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
<array dictRef="x:g" size="43">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1</array>
</module>
</comment>
Template definition
<templateList> <template id="noorbital" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*"> <record>{I,cc:serial}{A,cc:atomType}{F,x:charge}</record> <transform process="addChild" dataType="cml:double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="3" dictRef="x:s" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="4" dictRef="x:p" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="5" dictRef="x:d" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
</template> <template id="s" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*"> <record id="s">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}</record> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="4" dictRef="x:p" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="5" dictRef="x:d" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
</template> <template id="sp" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*"> <record id="sp">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}</record> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="5" dictRef="x:d" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
</template> <template id="spd" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*"> <record id="spd">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}{F,x:d}</record> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="6" dictRef="x:f" value="-1" /> <transform process="addChild" dataType="double" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" />
</template> <template id="spdf" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*"> <record id="spdf">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}{F,x:d}{F,x:f}</record> <transform process="addChild" xpath="./cml:list/cml:list[position()=last()]" elementName="cml:scalar" position="7" dictRef="x:g" value="-1" dataType="xsd:double" />
</template> <template id="spdfg" pattern="\s+(\d+\s?\w+)\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s+[-\w\.]+\s*" endPattern=".*" endPattern2="~" endOffset="0" repeat="*"> <record id="spdfg">{I,cc:serial}{A,cc:atomType}{F,x:charge}{F,x:s}{F,x:p}{F,x:d}{F,x:f}{F,x:g}</record>
</template>
</templateList>
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:s'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:p'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:d'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:f'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="setValue" xpath=".//cml:scalar[@dictRef='x:g'][@dataType='xsd:string']/@dataType" value="xsd:double" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:atomType']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:charge']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:s']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:p']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:d']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:f']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:g']" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />