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commit 07e5a0a1a5cef7b99ac8602fa39226ddce175b67
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 12:48:35 2021 +0200

    version up

commit 4c58f5a42c091a480473809f8fdb5c4f361b8883
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 12:22:01 2021 +0200

    test convdt needs start/end

commit fad1c0c4fca3cffe91db32c7e4d91139a6513a9f
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 12:14:21 2021 +0200

    unit test for empty timeseries

commit cdf520aad6e70ea22d96363d28c1110d3d5bc3e0
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 11:51:12 2021 +0200

    refractored convdt slices; fix issue with incomplete convdt slices

commit 5b33d9cb61b59ead4a22f03ae3981175feb25770
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 10:37:13 2021 +0200

    test dataset for convdt

commit 023bba0a0d46929b3ea4c2ede075b851deb7b779
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 10:36:45 2021 +0200

    force --start and --end with --convdt
This commit is contained in:
Daniel Bauer
2021-07-22 12:52:50 +02:00
parent b6f338058a
commit ec7024a285
14 changed files with 1680 additions and 89 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
tests/cli.rs
View File

@@ -108,4 +108,20 @@ mod integration {
));
}
#[test]
fn convdt_needs_start_end() {
let output = get_command()
.args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"])
.args(&["-f", "tests/data/metadata_unparseable1.dat"])
.args(&["-o", "/dev/null"])
.args(&["--convdt", "100"])
.output()
.expect("failed to execute process");
let output = String::from_utf8_lossy(&output.stderr);
println!("{}", output);
assert!(output.to_string().contains(
"--convdt requires --start and --end to be set"
));
}
}

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7.900000 -0.195514
7.920000 -0.097241
7.940000 -0.173111
7.960000 -0.146022
7.980000 -0.002634
8.000000 0.090475
8.020000 0.224838
8.040000 0.338389
8.060000 0.324804
8.080000 0.315508
8.100000 0.285864
8.120000 0.089370
8.140000 0.378119
8.160000 0.093042
8.180000 0.326371
8.200000 0.214992
8.220000 0.272968
8.240000 0.466140
8.260000 0.441360
8.280000 0.463138
8.300000 0.476466
8.320000 0.264170
8.340000 0.169713
8.360000 -0.065215
8.380000 -0.075488
8.400000 0.042980
8.420000 -0.149045
8.440000 0.047137
8.460000 -0.214226
8.480000 -0.051177
8.500000 -0.084061
8.520000 -0.126147
8.540000 -0.199647
8.560000 -0.200450
8.580000 -0.342299
8.600000 -0.478008
8.620000 -0.394154
8.640000 -0.339514
8.660000 -0.084231
8.680000 -0.047599
8.700000 -0.043127
8.720000 -0.050035
8.740000 -0.000872
8.760000 0.042464
8.780000 0.050395
8.800000 0.046709
8.820000 0.210556
8.840000 0.194481
8.860000 0.211542
8.880000 0.241095
8.900000 0.318334
8.920000 0.492715
8.940000 0.420409
8.960000 0.422387
8.980000 0.259892
9.000000 0.266956
9.020000 0.244336
9.040000 0.175098
9.060000 0.211758
9.080000 0.213090
9.100000 0.118259
9.120000 0.131022
9.140000 0.061728
9.160000 0.036211
9.180000 -0.023149
9.200000 -0.126204
9.220000 -0.317746
9.240000 -0.504112
9.260000 -0.432455
9.280000 -0.499697
9.300000 -0.249082
9.320000 -0.307040
9.340000 -0.226435
9.360000 -0.417869
9.380000 -0.249587
9.400000 -0.240881
9.420000 -0.210606
9.440000 -0.167904
9.460000 -0.191761
9.480000 -0.153305
9.500000 -0.129567
9.520000 -0.129675
9.540000 0.212965
9.560000 0.403723
9.580000 0.391514
9.600000 0.367988
9.620000 0.335965
9.640000 0.511338
9.660000 0.267671
9.680000 0.260535
9.700000 0.240616
9.720000 0.292980
9.740000 0.365138
9.760000 0.289925
9.780000 0.329946
9.800000 0.448412
9.820000 0.470235
9.840000 0.311949
9.860000 0.052864
9.880000 0.122768
9.900000 0.012715
9.920000 -0.122779
9.940000 -0.172054
9.960000 -0.322282
9.980000 -0.102970
10.000000 -0.056880

12
tests/data/metadata_convdt.dat Normal file
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@@ -0,0 +1,12 @@
# 500 pts
COLVAR_0-10.xvg 0.0 100
# 100 pts
COLVAR_0-2.xvg 0.0 100
# 250 pts
COLVAR_0-5.xvg 0.0 100
# 250 pts
COLVAR_5-10.xvg 0.0 100
# 150 pts
COLVAR_7-10.xvg 0.0 100
# 250 pts
COLVAR_2-7.xvg 0.0 100

1
tests/data/metadata_convdt_single.dat Normal file
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@@ -0,0 +1 @@
COLVAR_2-7.xvg 0.0 100