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Commit 6d118c76 authored by Jana Pazurikova's avatar Jana Pazurikova
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Close structure - add regtest

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regtest/basic/rt-close-structure/Makefile 0 → 100644
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include ../../scripts/test.make
regtest/basic/rt-close-structure/colvar.reference 0 → 100644
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#! FIELDS time p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz
0.000000 1.94 2.94 0.00 1.94 2.94 0.00
0.250000 1.01 2.01 0.00 1.01 2.01 0.00
0.500000 1.06 2.06 0.00 1.06 2.06 0.00
0.750000 1.03 2.03 0.00 1.03 2.03 0.00
1.000000 1.38 2.38 0.00 1.38 2.38 0.00
1.250000 1.42 2.42 0.00 1.42 2.42 0.00
1.500000 1.07 2.07 0.00 1.07 2.07 0.00
1.750000 1.02 2.02 0.00 1.02 2.02 0.00
2.000000 1.15 2.15 0.00 1.15 2.15 0.00
2.250000 1.33 2.33 0.00 1.33 2.33 0.00
2.500000 1.05 2.05 0.00 1.05 2.05 0.00
2.750000 1.33 2.33 0.00 1.33 2.33 0.00
3.000000 1.03 2.03 0.00 1.03 2.03 0.00
3.250000 3.12 4.12 0.00 3.12 4.12 0.00
3.500000 1.25 2.25 0.00 1.25 2.25 0.00
3.750000 1.26 2.26 0.00 1.26 2.26 0.00
4.000000 1.41 2.41 0.00 1.41 2.41 0.00
4.250000 2.28 3.28 0.00 2.28 3.28 0.00
4.500000 2.08 3.08 0.00 2.08 3.08 0.00
4.750000 1.60 2.60 0.00 1.60 2.60 0.00
5.000000 1.33 2.33 0.00 1.33 2.33 0.00
5.250000 2.45 3.45 0.00 2.45 3.45 0.00
5.500000 2.54 3.54 0.00 2.54 3.54 0.00
5.750000 1.85 2.85 0.00 1.85 2.85 0.00
6.000000 1.39 2.39 0.00 1.39 2.39 0.00
6.250000 1.79 2.79 0.00 1.79 2.79 0.00
6.500000 3.89 4.89 0.00 3.89 4.89 0.00
6.750000 2.41 3.41 0.00 2.41 3.41 0.00
7.000000 2.91 3.91 0.00 2.91 3.91 0.00
7.250000 2.79 3.79 0.00 2.79 3.79 0.00
7.500000 3.02 4.02 0.00 3.02 4.02 0.00
7.750000 3.03 4.03 0.00 3.03 4.03 0.00
8.000000 2.85 3.85 0.00 2.85 3.85 0.00
8.250000 1.74 2.74 0.00 1.74 2.74 0.00
8.500000 3.23 4.23 0.00 3.23 4.23 0.00
8.750000 3.41 4.41 0.00 3.41 4.41 0.00
9.000000 2.63 3.63 0.00 2.63 3.63 0.00
9.250000 2.45 3.45 0.00 2.45 3.45 0.00
9.500000 2.99 3.99 0.00 2.99 3.99 0.00
9.750000 4.28 5.28 0.00 4.28 5.28 0.00
10.000000 3.19 4.19 0.00 3.19 4.19 0.00
10.250000 3.55 4.55 0.00 3.55 4.55 0.00
10.500000 3.54 4.54 0.00 3.54 4.54 0.00
10.750000 4.16 5.16 0.00 4.16 5.16 0.00
11.000000 3.92 4.92 0.00 3.92 4.92 0.00
11.250000 3.88 4.88 0.00 3.88 4.88 0.00
11.500000 3.26 4.26 0.00 3.26 4.26 0.00
11.750000 4.29 5.29 0.00 4.29 5.29 0.00
12.000000 4.58 5.58 0.00 4.58 5.58 0.00
12.250000 3.21 4.21 0.00 3.21 4.21 0.00
12.500000 3.91 4.91 0.00 3.91 4.91 0.00
12.750000 3.76 4.76 0.00 3.76 4.76 0.00
13.000000 4.82 5.82 0.00 4.82 5.82 0.00
13.250000 3.96 4.96 0.00 3.96 4.96 0.00
13.500000 4.85 5.85 0.00 4.85 5.85 0.00
13.750000 4.41 5.41 0.00 4.41 5.41 0.00
14.000000 4.94 5.94 0.00 4.94 5.94 0.00
14.250000 4.77 5.77 0.00 4.77 5.77 0.00
14.500000 4.54 5.54 0.00 4.54 5.54 0.00
14.750000 4.09 5.09 0.00 4.09 5.09 0.00
15.000000 5.55 6.55 0.00 5.55 6.55 0.00
15.250000 5.14 6.14 0.00 5.14 6.14 0.00
15.500000 4.21 5.21 0.00 4.21 5.21 0.00
15.750000 4.52 5.52 0.00 4.52 5.52 0.00
16.000000 4.77 5.77 0.00 4.77 5.77 0.00
16.250000 5.98 6.98 0.00 5.98 6.98 0.00
16.500000 4.78 5.78 0.00 4.78 5.78 0.00
16.750000 6.08 7.08 0.00 6.08 7.08 0.00
17.000000 5.72 6.72 0.00 5.72 6.72 0.00
17.250000 6.07 7.07 0.00 6.07 7.07 0.00
17.500000 5.79 6.79 0.00 5.79 6.79 0.00
17.750000 5.56 6.56 0.00 5.56 6.56 0.00
18.000000 5.47 6.47 0.00 5.47 6.47 0.00
18.250000 6.83 7.83 0.00 6.83 7.83 0.00
18.500000 6.11 7.11 0.00 6.11 7.11 0.00
18.750000 5.47 6.47 0.00 5.47 6.47 0.00
19.000000 6.06 7.06 0.00 6.06 7.06 0.00
19.250000 5.83 6.83 0.00 5.83 6.83 0.00
19.500000 5.81 6.81 0.00 5.81 6.81 0.00
19.750000 5.47 6.47 0.00 5.47 6.47 0.00
20.000000 6.88 7.88 0.00 6.88 7.88 0.00
20.250000 7.13 8.13 0.00 7.13 8.13 0.00
20.500000 7.10 8.10 0.00 7.10 8.10 0.00
20.750000 6.01 7.01 0.00 6.01 7.01 0.00
21.000000 6.87 7.87 0.00 6.87 7.87 0.00
21.250000 6.29 7.29 0.00 6.29 7.29 0.00
21.500000 7.25 8.25 0.00 7.25 8.25 0.00
21.750000 7.25 8.25 0.00 7.25 8.25 0.00
22.000000 5.98 6.98 0.00 5.98 6.98 0.00
22.250000 6.85 7.85 0.00 6.85 7.85 0.00
22.500000 6.83 7.83 0.00 6.83 7.83 0.00
22.750000 6.52 7.52 0.00 6.52 7.52 0.00
23.000000 6.40 7.40 0.00 6.40 7.40 0.00
23.250000 8.00 9.00 0.00 8.00 9.00 0.00
23.500000 8.17 9.17 0.00 8.17 9.17 0.00
23.750000 7.99 8.99 0.00 7.99 8.99 0.00
24.000000 6.89 7.89 0.00 6.89 7.89 0.00
24.250000 7.47 8.47 0.00 7.47 8.47 0.00
24.500000 7.01 8.01 0.00 7.01 8.01 0.00
24.750000 8.51 9.51 0.00 8.51 9.51 0.00
25.000000 8.15 9.15 0.00 8.15 9.15 0.00
25.250000 7.39 8.39 0.00 7.39 8.39 0.00
25.500000 7.91 8.91 0.00 7.91 8.91 0.00
25.750000 7.39 8.39 0.00 7.39 8.39 0.00
26.000000 7.51 8.51 0.00 7.51 8.51 0.00
26.250000 7.40 8.40 0.00 7.40 8.40 0.00
26.500000 9.01 10.01 0.00 9.01 10.01 0.00
26.750000 9.02 10.02 0.00 9.02 10.02 0.00
27.000000 9.21 10.21 0.00 9.21 10.21 0.00
27.250000 7.40 8.40 0.00 7.40 8.40 0.00
27.500000 8.50 9.50 0.00 8.50 9.50 0.00
27.750000 8.41 9.41 0.00 8.41 9.41 0.00
28.000000 9.48 10.48 0.00 9.48 10.48 0.00
28.250000 8.95 9.95 0.00 8.95 9.95 0.00
28.500000 8.82 9.82 0.00 8.82 9.82 0.00
28.750000 9.33 10.33 0.00 9.33 10.33 0.00
29.000000 8.68 9.68 0.00 8.68 9.68 0.00
29.250000 8.82 9.82 0.00 8.82 9.82 0.00
29.500000 8.86 9.86 0.00 8.86 9.86 0.00
29.750000 9.77 10.77 0.00 9.77 10.77 0.00
30.000000 10.12 11.12 0.00 10.12 11.12 0.00
30.250000 10.20 11.20 0.00 10.20 11.20 0.00
30.500000 8.86 9.86 0.00 8.86 9.86 0.00
30.750000 9.27 10.27 0.00 9.27 10.27 0.00
31.000000 9.50 10.50 0.00 9.50 10.50 0.00
31.250000 10.40 11.40 0.00 10.40 11.40 0.00
31.500000 10.01 11.01 0.00 10.01 11.01 0.00
31.750000 9.85 10.85 0.00 9.85 10.85 0.00
32.000000 10.31 11.31 0.00 10.31 11.31 0.00
32.250000 9.57 10.57 0.00 9.57 10.57 0.00
32.500000 10.22 11.22 0.00 10.22 11.22 0.00
32.750000 9.22 10.22 0.00 9.22 10.22 0.00
33.000000 11.04 12.04 0.00 11.04 12.04 0.00
33.250000 10.93 11.93 0.00 10.93 11.93 0.00
33.500000 11.02 12.02 0.00 11.02 12.02 0.00
33.750000 10.00 11.00 0.00 10.00 11.00 0.00
34.000000 10.84 11.84 0.00 10.84 11.84 0.00
34.250000 10.76 11.76 0.00 10.76 11.76 0.00
34.500000 11.38 12.38 0.00 11.38 12.38 0.00
34.750000 10.83 11.83 0.00 10.83 11.83 0.00
35.000000 10.93 11.93 0.00 10.93 11.93 0.00
35.250000 11.46 12.46 0.00 11.46 12.46 0.00
35.500000 10.38 11.38 0.00 10.38 11.38 0.00
35.750000 11.21 12.21 0.00 11.21 12.21 0.00
36.000000 10.90 11.90 0.00 10.90 11.90 0.00
36.250000 12.32 13.32 0.00 12.32 13.32 0.00
36.500000 12.06 13.06 0.00 12.06 13.06 0.00
36.750000 12.11 13.11 0.00 12.11 13.11 0.00
37.000000 10.97 11.97 0.00 10.97 11.97 0.00
37.250000 11.52 12.52 0.00 11.52 12.52 0.00
37.500000 11.67 12.67 0.00 11.67 12.67 0.00
37.750000 12.74 13.74 0.00 12.74 13.74 0.00
38.000000 12.14 13.14 0.00 12.14 13.14 0.00
38.250000 12.36 13.36 0.00 12.36 13.36 0.00
38.500000 12.40 13.40 0.00 12.40 13.40 0.00
38.750000 11.11 12.11 0.00 11.11 12.11 0.00
39.000000 11.89 12.89 0.00 11.89 12.89 0.00
39.250000 11.80 12.80 0.00 11.80 12.80 0.00
39.500000 13.55 14.55 0.00 13.55 14.55 0.00
39.750000 13.23 14.23 0.00 13.23 14.23 0.00
40.000000 13.48 14.48 0.00 13.48 14.48 0.00
40.250000 12.10 13.10 0.00 12.10 13.10 0.00
40.500000 12.74 13.74 0.00 12.74 13.74 0.00
40.750000 13.04 14.04 0.00 13.04 14.04 0.00
41.000000 13.61 14.61 0.00 13.61 14.61 0.00
41.250000 12.91 13.91 0.00 12.91 13.91 0.00
41.500000 12.99 13.99 0.00 12.99 13.99 0.00
41.750000 13.92 14.92 0.00 13.92 14.92 0.00
42.000000 12.61 13.61 0.00 12.61 13.61 0.00
42.250000 12.80 13.80 0.00 12.80 13.80 0.00
42.500000 12.84 13.84 0.00 12.84 13.84 0.00
42.750000 14.39 15.39 0.00 14.39 15.39 0.00
43.000000 14.47 15.47 0.00 14.47 15.47 0.00
43.250000 14.67 15.67 0.00 14.67 15.67 0.00
43.500000 12.82 13.82 0.00 12.82 13.82 0.00
43.750000 13.35 14.35 0.00 13.35 14.35 0.00
44.000000 13.82 14.82 0.00 13.82 14.82 0.00
44.250000 14.87 15.87 0.00 14.87 15.87 0.00
44.500000 13.97 14.97 0.00 13.97 14.97 0.00
44.750000 14.02 15.02 0.00 14.02 15.02 0.00
45.000000 14.52 15.52 0.00 14.52 15.52 0.00
45.250000 13.14 14.14 0.00 13.14 14.14 0.00
45.500000 14.59 15.59 0.00 14.59 15.59 0.00
45.750000 13.48 14.48 0.00 13.48 14.48 0.00
46.000000 15.43 16.43 0.00 15.43 16.43 0.00
46.250000 15.42 16.42 0.00 15.42 16.42 0.00
46.500000 15.68 16.68 0.00 15.68 16.68 0.00
46.750000 13.94 14.94 0.00 13.94 14.94 0.00
47.000000 14.51 15.51 0.00 14.51 15.51 0.00
47.250000 14.95 15.95 0.00 14.95 15.95 0.00
47.500000 15.52 16.52 0.00 15.52 16.52 0.00
47.750000 15.10 16.10 0.00 15.10 16.10 0.00
48.000000 14.91 15.91 0.00 14.91 15.91 0.00
48.250000 15.54 16.54 0.00 15.54 16.54 0.00
48.500000 14.34 15.34 0.00 14.34 15.34 0.00
48.750000 15.21 16.21 0.00 15.21 16.21 0.00
49.000000 15.12 16.12 0.00 15.12 16.12 0.00
49.250000 15.96 16.96 0.00 15.96 16.96 0.00
49.500000 16.25 17.25 0.00 16.25 17.25 0.00
49.750000 16.35 17.35 0.00 16.35 17.35 0.00
50.000000 15.02 16.02 0.00 15.02 16.02 0.00
50.250000 16.33 17.33 0.00 16.33 17.33 0.00
50.500000 16.05 17.05 0.00 16.05 17.05 0.00
50.750000 16.42 17.42 0.00 16.42 17.42 0.00
51.000000 16.82 17.82 0.00 16.82 17.82 0.00
51.250000 15.56 16.56 0.00 15.56 16.56 0.00
51.500000 16.40 17.40 0.00 16.40 17.40 0.00
51.750000 15.30 16.30 0.00 15.30 16.30 0.00
52.000000 16.09 17.09 0.00 16.09 17.09 0.00
52.250000 16.43 17.43 0.00 16.43 17.43 0.00
52.500000 17.18 18.18 0.00 17.18 18.18 0.00
52.750000 17.53 18.53 0.00 17.53 18.53 0.00
53.000000 17.26 18.26 0.00 17.26 18.26 0.00
53.250000 16.26 17.26 0.00 16.26 17.26 0.00
53.500000 17.00 18.00 0.00 17.00 18.00 0.00
53.750000 17.50 18.50 0.00 17.50 18.50 0.00
54.000000 17.05 18.05 0.00 17.05 18.05 0.00
54.250000 17.35 18.35 0.00 17.35 18.35 0.00
54.500000 16.61 17.61 0.00 16.61 17.61 0.00
54.750000 16.93 17.93 0.00 16.93 17.93 0.00
55.000000 15.79 16.79 0.00 15.79 16.79 0.00
55.250000 17.21 18.21 0.00 17.21 18.21 0.00
55.500000 17.58 18.58 0.00 17.58 18.58 0.00
55.750000 17.87 18.87 0.00 17.87 18.87 0.00
56.000000 18.25 19.25 0.00 18.25 19.25 0.00
56.250000 18.12 19.12 0.00 18.12 19.12 0.00
56.500000 16.97 17.97 0.00 16.97 17.97 0.00
56.750000 17.75 18.75 0.00 17.75 18.75 0.00
57.000000 18.13 19.13 0.00 18.13 19.13 0.00
57.250000 18.02 19.02 0.00 18.02 19.02 0.00
57.500000 18.09 19.09 0.00 18.09 19.09 0.00
57.750000 17.99 18.99 0.00 17.99 18.99 0.00
58.000000 17.81 18.81 0.00 17.81 18.81 0.00
58.250000 17.07 18.07 0.00 17.07 18.07 0.00
58.500000 17.69 18.69 0.00 17.69 18.69 0.00
58.750000 18.52 19.52 0.00 18.52 19.52 0.00
59.000000 18.98 19.98 0.00 18.98 19.98 0.00
59.250000 19.14 20.14 0.00 19.14 20.14 0.00
59.500000 19.06 20.06 0.00 19.06 20.06 0.00
59.750000 18.77 19.77 0.00 18.77 19.77 0.00
60.000000 19.53 20.53 0.00 19.53 20.53 0.00
60.250000 19.35 20.35 0.00 19.35 20.35 0.00
60.500000 19.05 20.05 0.00 19.05 20.05 0.00
60.750000 19.18 20.18 0.00 19.18 20.18 0.00
61.000000 18.91 19.91 0.00 18.91 19.91 0.00
61.250000 18.88 19.88 0.00 18.88 19.88 0.00
61.500000 18.09 19.09 0.00 18.09 19.09 0.00
61.750000 19.03 20.03 0.00 19.03 20.03 0.00
62.000000 19.48 20.48 0.00 19.48 20.48 0.00
62.250000 19.62 20.62 0.00 19.62 20.62 0.00
62.500000 20.54 21.54 0.00 20.54 21.54 0.00
62.750000 19.59 20.59 0.00 19.59 20.59 0.00
63.000000 19.42 20.42 0.00 19.42 20.42 0.00
63.250000 20.24 21.24 0.00 20.24 21.24 0.00
63.500000 20.53 21.53 0.00 20.53 21.53 0.00
63.750000 19.40 20.40 0.00 19.40 20.40 0.00
64.000000 20.02 21.02 0.00 20.02 21.02 0.00
64.250000 19.26 20.26 0.00 19.26 20.26 0.00
64.500000 19.91 20.91 0.00 19.91 20.91 0.00
64.750000 18.85 19.85 0.00 18.85 19.85 0.00
65.000000 20.17 21.17 0.00 20.17 21.17 0.00
65.250000 20.72 21.72 0.00 20.72 21.72 0.00
65.500000 20.98 21.98 0.00 20.98 21.98 0.00
65.750000 21.45 22.45 0.00 21.45 22.45 0.00
66.000000 20.55 21.55 0.00 20.55 21.55 0.00
66.250000 20.90 21.90 0.00 20.90 21.90 0.00
66.500000 21.19 22.19 0.00 21.19 22.19 0.00
66.750000 21.31 22.31 0.00 21.31 22.31 0.00
67.000000 20.24 21.24 0.00 20.24 21.24 0.00
67.250000 20.72 21.72 0.00 20.72 21.72 0.00
67.500000 20.43 21.43 0.00 20.43 21.43 0.00
67.750000 21.06 22.06 0.00 21.06 22.06 0.00
68.000000 19.97 20.97 0.00 19.97 20.97 0.00
68.250000 21.56 22.56 0.00 21.56 22.56 0.00
68.500000 21.60 22.60 0.00 21.60 22.60 0.00
68.750000 21.64 22.64 0.00 21.64 22.64 0.00
69.000000 22.37 23.37 0.00 22.37 23.37 0.00
69.250000 21.19 22.19 0.00 21.19 22.19 0.00
69.500000 21.64 22.64 0.00 21.64 22.64 0.00
69.750000 22.04 23.04 0.00 22.04 23.04 0.00
70.000000 22.15 23.15 0.00 22.15 23.15 0.00
70.250000 21.74 22.74 0.00 21.74 22.74 0.00
70.500000 22.17 23.17 0.00 22.17 23.17 0.00
70.750000 20.87 21.87 0.00 20.87 21.87 0.00
71.000000 22.13 23.13 0.00 22.13 23.13 0.00
71.250000 20.85 21.85 0.00 20.85 21.85 0.00
71.500000 22.00 23.00 0.00 22.00 23.00 0.00
71.750000 22.53 23.53 0.00 22.53 23.53 0.00
72.000000 22.44 23.44 0.00 22.44 23.44 0.00
72.250000 23.42 24.42 0.00 23.42 24.42 0.00
72.500000 22.62 23.62 0.00 22.62 23.62 0.00
72.750000 22.25 23.25 0.00 22.25 23.25 0.00
73.000000 23.42 24.42 0.00 23.42 24.42 0.00
73.250000 23.12 24.12 0.00 23.12 24.12 0.00
73.500000 22.63 23.63 0.00 22.63 23.63 0.00
73.750000 22.99 23.99 0.00 22.99 23.99 0.00
74.000000 22.20 23.20 0.00 22.20 23.20 0.00
74.250000 23.10 24.10 0.00 23.10 24.10 0.00
74.500000 22.20 23.20 0.00 22.20 23.20 0.00
74.750000 23.16 24.16 0.00 23.16 24.16 0.00
75.000000 23.54 24.54 0.00 23.54 24.54 0.00
75.250000 23.43 24.43 0.00 23.43 24.43 0.00
75.500000 24.11 25.11 0.00 24.11 25.11 0.00
75.750000 23.22 24.22 0.00 23.22 24.22 0.00
76.000000 23.32 24.32 0.00 23.32 24.32 0.00
76.250000 24.47 25.47 0.00 24.47 25.47 0.00
76.500000 24.18 25.18 0.00 24.18 25.18 0.00
76.750000 23.87 24.87 0.00 23.87 24.87 0.00
77.000000 24.43 25.43 0.00 24.43 25.43 0.00
77.250000 23.31 24.31 0.00 23.31 24.31 0.00
77.500000 24.28 25.28 0.00 24.28 25.28 0.00
77.750000 22.89 23.89 0.00 22.89 23.89 0.00
78.000000 23.95 24.95 0.00 23.95 24.95 0.00
78.250000 24.15 25.15 0.00 24.15 25.15 0.00
78.500000 24.94 25.94 0.00 24.94 25.94 0.00
78.750000 24.51 25.51 0.00 24.51 25.51 0.00
79.000000 24.45 25.45 0.00 24.45 25.45 0.00
79.250000 24.93 25.93 0.00 24.93 25.93 0.00
79.500000 25.60 26.60 0.00 25.60 26.60 0.00
79.750000 25.18 26.18 0.00 25.18 26.18 0.00
80.000000 24.36 25.36 0.00 24.36 25.36 0.00
80.250000 25.27 26.27 0.00 25.27 26.27 0.00
80.500000 24.18 25.18 0.00 24.18 25.18 0.00
80.750000 25.44 26.44 0.00 25.44 26.44 0.00
81.000000 24.02 25.02 0.00 24.02 25.02 0.00
81.250000 25.88 26.88 0.00 25.88 26.88 0.00
81.500000 25.13 26.13 0.00 25.13 26.13 0.00
81.750000 26.13 27.13 0.00 26.13 27.13 0.00
82.000000 25.40 26.40 0.00 25.40 26.40 0.00
82.250000 25.17 26.17 0.00 25.17 26.17 0.00
82.500000 25.73 26.73 0.00 25.73 26.73 0.00
82.750000 26.78 27.78 0.00 26.78 27.78 0.00
83.000000 26.10 27.10 0.00 26.10 27.10 0.00
83.250000 25.14 26.14 0.00 25.14 26.14 0.00
83.500000 26.18 27.18 0.00 26.18 27.18 0.00
83.750000 24.76 25.76 0.00 24.76 25.76 0.00
84.000000 26.61 27.61 0.00 26.61 27.61 0.00
84.250000 24.67 25.67 0.00 24.67 25.67 0.00
84.500000 27.06 28.06 0.00 27.06 28.06 0.00
84.750000 26.32 27.32 0.00 26.32 27.32 0.00
85.000000 26.92 27.92 0.00 26.92 27.92 0.00
85.250000 27.10 28.10 0.00 27.10 28.10 0.00
85.500000 26.32 27.32 0.00 26.32 27.32 0.00
85.750000 26.89 27.89 0.00 26.89 27.89 0.00
86.000000 27.94 28.94 0.00 27.94 28.94 0.00
86.250000 27.29 28.29 0.00 27.29 28.29 0.00
86.500000 26.57 27.57 0.00 26.57 27.57 0.00
86.750000 27.36 28.36 0.00 27.36 28.36 0.00
87.000000 25.89 26.89 0.00 25.89 26.89 0.00
87.250000 27.65 28.65 0.00 27.65 28.65 0.00
87.500000 26.00 27.00 0.00 26.00 27.00 0.00
87.750000 28.24 29.24 0.00 28.24 29.24 0.00
88.000000 27.75 28.75 0.00 27.75 28.75 0.00
88.250000 27.78 28.78 0.00 27.78 28.78 0.00
88.500000 28.12 29.12 0.00 28.12 29.12 0.00
88.750000 27.47 28.47 0.00 27.47 28.47 0.00
89.000000 28.32 29.32 0.00 28.32 29.32 0.00
89.250000 29.26 30.26 0.00 29.26 30.26 0.00
89.500000 28.98 29.98 0.00 28.98 29.98 0.00
89.750000 27.79 28.79 0.00 27.79 28.79 0.00
90.000000 28.41 29.41 0.00 28.41 29.41 0.00
90.250000 27.30 28.30 0.00 27.30 28.30 0.00
90.500000 28.61 29.61 0.00 28.61 29.61 0.00
90.750000 26.79 27.79 0.00 26.79 27.79 0.00
91.000000 28.63 29.63 0.00 28.63 29.63 0.00
91.250000 29.03 30.03 0.00 29.03 30.03 0.00
91.500000 28.91 29.91 0.00 28.91 29.91 0.00
91.750000 29.45 30.45 0.00 29.45 30.45 0.00
92.000000 29.07 30.07 0.00 29.07 30.07 0.00
92.250000 29.70 30.70 0.00 29.70 30.70 0.00
92.500000 29.61 30.61 0.00 29.61 30.61 0.00
92.750000 29.64 30.64 0.00 29.64 30.64 0.00
93.000000 29.50 30.50 0.00 29.50 30.50 0.00
93.250000 29.79 30.79 0.00 29.79 30.79 0.00
93.500000 28.06 29.06 0.00 28.06 29.06 0.00
93.750000 29.99 30.99 0.00 29.99 30.99 0.00
94.000000 28.18 29.18 0.00 28.18 29.18 0.00
94.250000 28.77 29.77 0.00 28.77 29.77 0.00
94.500000 29.35 30.35 0.00 29.35 30.35 0.00
94.750000 29.20 30.20 0.00 29.20 30.20 0.00
95.000000 29.63 30.63 0.00 29.63 30.63 0.00
95.250000 29.15 30.15 0.00 29.15 30.15 0.00
95.500000 29.76 30.76 0.00 29.76 30.76 0.00
95.750000 29.70 30.70 0.00 29.70 30.70 0.00
96.000000 29.82 30.82 0.00 29.82 30.82 0.00
96.250000 29.48 30.48 0.00 29.48 30.48 0.00
96.500000 30.11 31.11 0.00 30.11 31.11 0.00
96.750000 29.29 30.29 0.00 29.29 30.29 0.00
97.000000 30.93 31.93 0.00 30.93 31.93 0.00
97.250000 28.29 29.29 0.00 28.29 29.29 0.00
97.500000 31.35 32.35 0.00 31.35 32.35 0.00
97.750000 31.12 32.12 0.00 31.12 32.12 0.00
98.000000 30.79 31.79 0.00 30.79 31.79 0.00
98.250000 31.20 32.20 0.00 31.20 32.20 0.00
98.500000 30.65 31.65 0.00 30.65 31.65 0.00
98.750000 31.34 32.34 0.00 31.34 32.34 0.00
99.000000 31.40 32.40 0.00 31.40 32.40 0.00
99.250000 31.15 32.15 0.00 31.15 32.15 0.00
99.500000 31.21 32.21 0.00 31.21 32.21 0.00
99.750000 31.46 32.46 0.00 31.46 32.46 0.00
100.000000 31.14 32.14 0.00 31.14 32.14 0.00
100.250000 31.88 32.88 0.00 31.88 32.88 0.00
100.500000 29.92 30.92 0.00 29.92 30.92 0.00
100.750000 33.54 34.54 0.00 33.54 34.54 0.00
101.000000 33.16 34.16 0.00 33.16 34.16 0.00
101.250000 31.69 32.69 0.00 31.69 32.69 0.00
101.500000 32.52 33.52 0.00 32.52 33.52 0.00
101.750000 31.59 32.59 0.00 31.59 32.59 0.00
102.000000 32.30 33.30 0.00 32.30 33.30 0.00
102.250000 32.29 33.29 0.00 32.29 33.29 0.00
102.500000 32.45 33.45 0.00 32.45 33.45 0.00
102.750000 32.90 33.90 0.00 32.90 33.90 0.00
103.000000 32.63 33.63 0.00 32.63 33.63 0.00
103.250000 31.85 32.85 0.00 31.85 32.85 0.00
103.500000 33.25 34.25 0.00 33.25 34.25 0.00
103.750000 31.51 32.51 0.00 31.51 32.51 0.00
104.000000 35.11 36.11 0.00 35.11 36.11 0.00
104.250000 33.58 34.58 0.00 33.58 34.58 0.00
104.500000 33.37 34.37 0.00 33.37 34.37 0.00
104.750000 32.86 33.86 0.00 32.86 33.86 0.00
105.000000 33.39 34.39 0.00 33.39 34.39 0.00
105.250000 33.54 34.54 0.00 33.54 34.54 0.00
105.500000 33.58 34.58 0.00 33.58 34.58 0.00
105.750000 33.44 34.44 0.00 33.44 34.44 0.00
106.000000 33.59 34.59 0.00 33.59 34.59 0.00
106.250000 33.67 34.67 0.00 33.67 34.67 0.00
106.500000 33.42 34.42 0.00 33.42 34.42 0.00
106.750000 34.74 35.74 0.00 34.74 35.74 0.00
107.000000 33.33 34.33 0.00 33.33 34.33 0.00
107.250000 35.09 36.09 0.00 35.09 36.09 0.00
107.500000 33.54 34.54 0.00 33.54 34.54 0.00
107.750000 33.56 34.56 0.00 33.56 34.56 0.00
108.000000 33.38 34.38 0.00 33.38 34.38 0.00
108.250000 32.90 33.90 0.00 32.90 33.90 0.00
108.500000 33.62 34.62 0.00 33.62 34.62 0.00
108.750000 33.56 34.56 0.00 33.56 34.56 0.00
109.000000 33.53 34.53 0.00 33.53 34.53 0.00
109.250000 33.85 34.85 0.00 33.85 34.85 0.00
109.500000 33.70 34.70 0.00 33.70 34.70 0.00
109.750000 33.53 34.53 0.00 33.53 34.53 0.00
110.000000 34.53 35.53 0.00 34.53 35.53 0.00
110.250000 33.51 34.51 0.00 33.51 34.51 0.00
110.500000 37.90 38.90 0.00 37.90 38.90 0.00
110.750000 35.46 36.46 0.00 35.46 36.46 0.00
111.000000 35.20 36.20 0.00 35.20 36.20 0.00
111.250000 34.88 35.88 0.00 34.88 35.88 0.00
111.500000 35.01 36.01 0.00 35.01 36.01 0.00
111.750000 35.27 36.27 0.00 35.27 36.27 0.00
112.000000 35.15 36.15 0.00 35.15 36.15 0.00
112.250000 35.05 36.05 0.00 35.05 36.05 0.00
112.500000 35.11 36.11 0.00 35.11 36.11 0.00
112.750000 35.27 36.27 0.00 35.27 36.27 0.00
113.000000 35.22 36.22 0.00 35.22 36.22 0.00
113.250000 35.68 36.68 0.00 35.68 36.68 0.00
113.500000 35.14 36.14 0.00 35.14 36.14 0.00
113.750000 37.97 38.97 0.00 37.97 38.97 0.00
114.000000 36.13 37.13 0.00 36.13 37.13 0.00
114.250000 36.05 37.05 0.00 36.05 37.05 0.00
114.500000 35.77 36.77 0.00 35.77 36.77 0.00
114.750000 35.96 36.96 0.00 35.96 36.96 0.00
115.000000 36.86 37.86 0.00 36.86 37.86 0.00
115.250000 36.06 37.06 0.00 36.06 37.06 0.00
115.500000 36.37 37.37 0.00 36.37 37.37 0.00
115.750000 36.74 37.74 0.00 36.74 37.74 0.00
116.000000 36.17 37.17 0.00 36.17 37.17 0.00
116.250000 35.96 36.96 0.00 35.96 36.96 0.00
116.500000 36.84 37.84 0.00 36.84 37.84 0.00
116.750000 36.75 37.75 0.00 36.75 37.75 0.00
117.000000 39.40 40.40 0.00 39.40 40.40 0.00
117.250000 37.01 38.01 0.00 37.01 38.01 0.00
117.500000 37.05 38.05 0.00 37.05 38.05 0.00
117.750000 36.06 37.06 0.00 36.06 37.06 0.00
118.000000 36.75 37.75 0.00 36.75 37.75 0.00
118.250000 37.64 38.64 0.00 37.64 38.64 0.00
118.500000 37.01 38.01 0.00 37.01 38.01 0.00
118.750000 37.68 38.68 0.00 37.68 38.68 0.00
119.000000 37.66 38.66 0.00 37.66 38.66 0.00
119.250000 37.08 38.08 0.00 37.08 38.08 0.00
119.500000 37.76 38.76 0.00 37.76 38.76 0.00
119.750000 37.85 38.85 0.00 37.85 38.85 0.00
120.000000 37.74 38.74 0.00 37.74 38.74 0.00
120.250000 40.61 41.61 0.00 40.61 41.61 0.00
120.500000 37.99 38.99 0.00 37.99 38.99 0.00
120.750000 38.23 39.23 0.00 38.23 39.23 0.00
121.000000 37.01 38.01 0.00 37.01 38.01 0.00
121.250000 38.13 39.13 0.00 38.13 39.13 0.00
121.500000 38.96 39.96 0.00 38.96 39.96 0.00
121.750000 37.49 38.49 0.00 37.49 38.49 0.00
122.000000 38.14 39.14 0.00 38.14 39.14 0.00
122.250000 38.28 39.28 0.00 38.28 39.28 0.00
122.500000 38.03 39.03 0.00 38.03 39.03 0.00
122.750000 38.27 39.27 0.00 38.27 39.27 0.00
123.000000 38.54 39.54 0.00 38.54 39.54 0.00
123.250000 38.69 39.69 0.00 38.69 39.69 0.00
123.500000 41.02 42.02 0.00 41.02 42.02 0.00
123.750000 39.03 40.03 0.00 39.03 40.03 0.00
124.000000 39.22 40.22 0.00 39.22 40.22 0.00
124.250000 38.37 39.37 0.00 38.37 39.37 0.00
124.500000 39.39 40.39 0.00 39.39 40.39 0.00
124.750000 39.78 40.78 0.00 39.78 40.78 0.00
125.000000 38.95 39.95 0.00 38.95 39.95 0.00
125.250000 39.23 40.23 0.00 39.23 40.23 0.00
125.500000 39.42 40.42 0.00 39.42 40.42 0.00
125.750000 39.03 40.03 0.00 39.03 40.03 0.00
126.000000 39.03 40.03 0.00 39.03 40.03 0.00
126.250000 40.10 41.10 0.00 40.10 41.10 0.00
126.500000 39.60 40.60 0.00 39.60 40.60 0.00
126.750000 41.48 42.48 0.00 41.48 42.48 0.00
127.000000 39.58 40.58 0.00 39.58 40.58 0.00
127.250000 40.00 41.00 0.00 40.00 41.00 0.00
127.500000 39.19 40.19 0.00 39.19 40.19 0.00
127.750000 39.76 40.76 0.00 39.76 40.76 0.00
128.000000 40.92 41.92 0.00 40.92 41.92 0.00
128.250000 39.62 40.62 0.00 39.62 40.62 0.00
128.500000 40.15 41.15 0.00 40.15 41.15 0.00
128.750000 40.23 41.23 0.00 40.23 41.23 0.00
129.000000 40.09 41.09 0.00 40.09 41.09 0.00
129.250000 39.63 40.63 0.00 39.63 40.63 0.00
129.500000 41.01 42.01 0.00 41.01 42.01 0.00
129.750000 40.26 41.26 0.00 40.26 41.26 0.00
130.000000 41.99 42.99 0.00 41.99 42.99 0.00
130.250000 40.95 41.95 0.00 40.95 41.95 0.00
130.500000 40.81 41.81 0.00 40.81 41.81 0.00
130.750000 39.76 40.76 0.00 39.76 40.76 0.00
131.000000 40.30 41.30 0.00 40.30 41.30 0.00
131.250000 41.97 42.97 0.00 41.97 42.97 0.00
131.500000 40.38 41.38 0.00 40.38 41.38 0.00
131.750000 41.27 42.27 0.00 41.27 42.27 0.00
132.000000 40.90 41.90 0.00 40.90 41.90 0.00
132.250000 40.95 41.95 0.00 40.95 41.95 0.00
132.500000 40.62 41.62 0.00 40.62 41.62 0.00
132.750000 41.58 42.58 0.00 41.58 42.58 0.00
133.000000 41.14 42.14 0.00 41.14 42.14 0.00
133.250000 41.97 42.97 0.00 41.97 42.97 0.00
133.500000 41.84 42.84 0.00 41.84 42.84 0.00
133.750000 41.92 42.92 0.00 41.92 42.92 0.00
134.000000 41.83 42.83 0.00 41.83 42.83 0.00
134.250000 41.32 42.32 0.00 41.32 42.32 0.00
134.500000 42.00 43.00 0.00 42.00 43.00 0.00
134.750000 41.05 42.05 0.00 41.05 42.05 0.00
135.000000 42.00 43.00 0.00 42.00 43.00 0.00
135.250000 41.97 42.97 0.00 41.97 42.97 0.00
135.500000 41.95 42.95 0.00 41.95 42.95 0.00
135.750000 41.81 42.81 0.00 41.81 42.81 0.00
136.000000 42.00 43.00 0.00 42.00 43.00 0.00
136.250000 42.00 43.00 0.00 42.00 43.00 0.00
regtest/basic/rt-close-structure/config 0 → 100644
+ 3
− 0
View file @ 6d118c76
type=driver
arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
extra_files="../../trajectories/diala_traj_nm.xyz ../../trajectories/path_msd/allv.pdb "
regtest/basic/rt-close-structure/deriv.reference 0 → 100644
+ 26209
− 0
View file @ 6d118c76
Source diff could not be displayed: it is too large. Options to address this: view the blob.
regtest/basic/rt-close-structure/plumed.dat 0 → 100644
+ 5
− 0
View file @ 6d118c76
p2: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 EPSILON=0.001 LOG-CLOSE=1 DEBUG-CLOSE=1
p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5 EPSILON=0.001 LOG-CLOSE=1 DEBUG-CLOSE=1
PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.2f
DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv FMT=%8.2f
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