From 6d118c76b5fe0d5461bdda86159b7b89b684f782 Mon Sep 17 00:00:00 2001 From: Jana Pazurikova <pazurikova@ics.muni.cz> Date: Thu, 17 Aug 2017 10:25:28 +0200 Subject: [PATCH] Close structure - add regtest --- regtest/basic/rt-close-structure/Makefile | 1 + .../basic/rt-close-structure/colvar.reference | 547 + regtest/basic/rt-close-structure/config | 3 + .../basic/rt-close-structure/deriv.reference | 26209 ++++++++++++++++ regtest/basic/rt-close-structure/plumed.dat | 5 + 5 files changed, 26765 insertions(+) create mode 100644 regtest/basic/rt-close-structure/Makefile create mode 100644 regtest/basic/rt-close-structure/colvar.reference create mode 100644 regtest/basic/rt-close-structure/config create mode 100644 regtest/basic/rt-close-structure/deriv.reference create mode 100644 regtest/basic/rt-close-structure/plumed.dat diff --git a/regtest/basic/rt-close-structure/Makefile b/regtest/basic/rt-close-structure/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/basic/rt-close-structure/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-close-structure/colvar.reference b/regtest/basic/rt-close-structure/colvar.reference new file mode 100644 index 000000000..df8edfebd --- /dev/null +++ b/regtest/basic/rt-close-structure/colvar.reference @@ -0,0 +1,547 @@ +#! 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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 diff --git a/regtest/basic/rt-close-structure/config b/regtest/basic/rt-close-structure/config new file mode 100644 index 000000000..c482c845e --- /dev/null +++ b/regtest/basic/rt-close-structure/config @@ -0,0 +1,3 @@ +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 " diff --git a/regtest/basic/rt-close-structure/deriv.reference b/regtest/basic/rt-close-structure/deriv.reference new file mode 100644 index 000000000..940f23cef --- /dev/null +++ b/regtest/basic/rt-close-structure/deriv.reference @@ -0,0 +1,26209 @@ +#! FIELDS time parameter p2.X p2.Y p2.zzz p3.X p3.Y p3.zzz + 0.000000 0 2.93 2.93 0.00 2.93 2.93 0.00 + 0.000000 1 -3.25 -3.25 -0.00 -3.25 -3.25 -0.00 + 0.000000 2 4.25 4.25 -0.00 4.25 4.25 -0.00 + 0.000000 3 3.43 3.43 0.00 3.43 3.43 0.00 + 0.000000 4 -2.67 -2.67 0.00 -2.67 -2.67 0.00 + 0.000000 5 1.33 1.33 0.00 1.33 1.33 0.00 + 0.000000 6 3.52 3.52 0.00 3.52 3.52 0.00 + 0.000000 7 -5.99 -5.99 -0.00 -5.99 -5.99 -0.00 + 0.000000 8 -1.62 -1.62 0.00 -1.62 -1.62 0.00 + 0.000000 9 1.92 1.92 -0.00 1.92 1.92 -0.00 + 0.000000 10 0.47 0.47 0.00 0.47 0.47 0.00 + 0.000000 11 2.83 2.83 -0.00 2.83 2.83 -0.00 + 0.000000 12 0.99 0.99 -0.00 0.99 0.99 -0.00 + 0.000000 13 2.39 2.39 -0.00 2.39 2.39 -0.00 + 0.000000 14 4.17 4.17 -0.00 4.17 4.17 -0.00 + 0.000000 15 0.17 0.17 -0.00 0.17 0.17 -0.00 + 0.000000 16 1.08 1.08 0.00 1.08 1.08 0.00 + 0.000000 17 -1.60 -1.60 -0.00 -1.60 -1.60 -0.00 + 0.000000 18 -1.59 -1.59 -0.00 -1.59 -1.59 -0.00 + 0.000000 19 -0.44 -0.44 0.00 -0.44 -0.44 0.00 + 0.000000 20 -6.22 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