Mercurial > repos > chemteam > biomd_neqgamma
changeset 0:4f3222cb5cf6 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/NEQGamma.py Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,210 @@ +#!/usr/bin/env python + +# coding: utf-8 +# This script is a modified version of a script written +# by Steffen Wolf under the GPL v3.0. +# The original version can be accessed at +# https://github.com/moldyn/dcTMD/blob/master/NEQGamma.py + +import argparse +import json +import sys + +import numpy as np + +import pandas as pd + +import scipy +import scipy.integrate +from scipy.ndimage.filters import gaussian_filter + + +def get_file_names(list_file): + with open(list_file) as f: + return [line for line in f.read().split('\n') if line] + + +def NEQGamma(file_names, output, output_frict, vel, T, av, sigma): + N = len(file_names) + RT = 0.0083144598 * T + + sys.stdout.write("reading data...\n") + + # read in initial data to get length of necessary array + test_file = pd.read_csv(file_names[0], delim_whitespace=True, + header=None, skiprows=17, dtype=float) + length_data = len(test_file[0].values) + full_force_set = np.zeros((N, length_data)) + x = np.zeros(length_data) + t = np.zeros(length_data) + t = test_file[0].values + x = test_file[0].values * vel + + # read in data + for i in range(0, N): + current_file_name = file_names[i] + sys.stdout.write("reading file {}\n".format(current_file_name)) + input_file_data = pd.read_csv(current_file_name, delim_whitespace=True, + header=None, skiprows=17, dtype=float) + full_force_set[i, :] = input_file_data[1].values + + # preprocessing + # * force average: calculate $\left< f_c (t)\right>_N$. + # **Important:** this is an ensemble average over the trajectory ensemble + # $N$, not the time average over $t$ + av_force = np.zeros(length_data) + av_forceintegral = np.zeros(length_data) + for i in range(length_data): + av_force[i] = np.mean(full_force_set[:, i]) + av_forceintegral[1:] = scipy.integrate.cumtrapz(av_force, x) + + # calculate $\delta f_c(t) = f_c(t) - \left< f_c (t) \right>_N$ for all $t$ + sys.stdout.write("calculating fluctuations...\n") + delta_force_set = np.zeros((N, length_data)) + for i in range(length_data): + delta_force_set[:, i] = full_force_set[:, i] - av_force[i] + + # evaluation + # * optimized algorithm for numerical evaluation: + # * integrate: $\int_0^t dt' \delta f_c(t')$ for all $t'$ + # * multiply by $\delta f_c(t)$ to yield + # $\int_0^t dt'\delta f_c(t) \delta f_c(t')$ for $t$ + # with all $t' \leq t$ each + # * then calculate the ensemble average + # $\left< \int_0^t dt' \delta f_c(t) \delta f_c(t') \right>$ + int_delta_force_set = np.zeros((N, length_data)) + for n in range(N): + int_delta_force_set[n, 1:] = scipy.integrate.cumtrapz( + delta_force_set[n, :], t) + + sys.stdout.write("averaging and integrating...\n") + intcorr = np.zeros((N, length_data)) + + for n in range(N): + for i in range(length_data): + intcorr[n, i] = delta_force_set[n, i] * int_delta_force_set[n, i] + if i % 1000 == 0: + sys.stdout.write("Trajectory {:2d} {:3.1f} % done\r".format( + n + 1, (i / length_data) * 100)) + + # shape of $\int_0^t dt' \delta f_c(t) \delta f_c(t')$: + sys.stdout.write("final average...\n") + av_intcorr = np.zeros(length_data) + for i in range(length_data): + av_intcorr[i] = np.mean(intcorr[:, i]) / RT + + # autocorrelation function evaluation: + # * calculate $\left< \delta f_c(t) \delta f_c(t') \right>$ + # for the last $t$ + + corr_set = np.zeros((N, length_data)) + autocorr_set = np.zeros(length_data) + + sys.stdout.write("calculating and processing ACF...\n") + for n in range(N): + for i in range(length_data): + corr_set[n, i] = delta_force_set[ + n, i] * delta_force_set[n, length_data - 1] + + for i in range(length_data): + autocorr_set[i] = np.mean(corr_set[:, i]) + + # * Gauss filter: + sys.stdout.write("applying Gauss filter...\n") + blurr = sigma + blurred = np.zeros(length_data) + blurred = gaussian_filter(av_intcorr, sigma=blurr) + + # * sliding window average: + sys.stdout.write("applying sliding window average...\n") + window = av + runn_av = np.zeros(length_data) + runn_av = np.convolve(av_intcorr, np.ones((window,)) / window, mode='same') + + # * $W_{diss}$ from integration: + wdiss = np.zeros(length_data) + wdiss[1:] = scipy.integrate.cumtrapz(av_intcorr, x) * vel + + sys.stdout.write("writing output...\n") + dist = open(output, "w") + frict = open(output_frict, "w") + + dist.write( + "#x force_integral frict_coeff wdiss corrected_force_integral\n") + for i in range(length_data): + dist.write("{:15.8f} {:20.8f} {:20.8f} {:20.8f} {:20.8f}\n".format( + x[i], av_forceintegral[i], av_intcorr[i], wdiss[i], + av_forceintegral[i] - wdiss[i])) + + frict.write("""#x ACF frict_coeff """ + """gauss_filtered_frict_coeff av_window_frict_coeff\n""") + for i in range(length_data): + frict.write("{:15.8f} {:20.8f} {:20.8f} {:20.8f} {:20.8f}\n".format( + x[i], autocorr_set[i], av_intcorr[i], blurred[i], runn_av[i])) + + dist.close() + frict.close() + + sys.stdout.write("Done!\n") + + +def main(): + parser = argparse.ArgumentParser(description="""dcTMD friciton correction + (please cite: Wolf, S., Stock, G. Targeted Molecular Dynamics + Calculations of Free Energy Profiles Using a Nonequilibrium + Friction Correction. J. Chem. Theory Comput. 2018, 14(12), 6175-6182, + DOI: 10.1021/acs.jctc.8b00835). Integrates a constraint force file via + trapezoid rule, calculates the NEQ memory friction kernel and friction + factors, and performs a friction correction. First column: reaction + coordinate in nm calculated via t * vel. Second column: force integral, + i.e. the work profile. Third column: friction factors. Fourth column: + trapezoid integral (final value) of friction work along reaction + coordinate. Fourth column: friction corrected work profile. ATTENTION: + Use with python3 or higher!""") + parser.add_argument('-i', metavar='<xvg force file>', type=str, + help="""List of xvg constraint force files prefix + as given by Gromacs mdrun -pf option before running + number.""") + parser.add_argument('-o', metavar='<combined results>', type=str, + help="""file to write x, dG(x), friction coefficeint by + integration (time resolved), and the friction-corrected + dG(x).""") + parser.add_argument('-ofrict', metavar='<combined friction results>', + type=str, + help="""file to write x, ACF, friction coefficeint by + integration (time resolved), gauss filtered friction + coefficient, and slide window averaged friction.""") + parser.add_argument('-vel', metavar='<pull velocity>', type=float, + help="""pull velocity in nm/ps for converting simulation + time t into distance x""") + parser.add_argument('-T', metavar='<temperature>', type=float, + help='temperature in K') + parser.add_argument('-av', metavar='<average window>', type=int, + help="""size of averaging window for displaying + Gamma(x) (recommended: 4 to 20 per 100 data points)""") + parser.add_argument('-sigma', metavar='<gauss blurr>', type=int, + help="""sigma value for Gauss filter for displaying + Gamma(x) (recommended: 4 per 100 data points)""") + parser.add_argument('-json', metavar='<json>', type=str, + help='JSON file defining cluster membership') + + args = parser.parse_args() + + file_names = get_file_names(args.i) + if args.json: + with open(args.json) as f: + j = json.load(f) + file_names_dct = {n: [file_names[int(m)] for m in j[n]] for n in j} + + for cluster in file_names_dct: + NEQGamma(file_names_dct[cluster], + 'cluster{}_{}'.format(cluster, args.o), + 'cluster{}_{}'.format(cluster, args.ofrict), + args.vel, args.T, args.av, args.sigma) + else: + NEQGamma(file_names, args.o, args.ofrict, args.vel, + args.T, args.av, args.sigma) + + +if __name__ == "__main__": + main()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/NEQGamma.xml Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,125 @@ +<tool id="biomd_neqgamma" name="dcTMD friction correction" version="0.@TOOL_VERSION@+galaxy@VERSION_SUFFIX@"> + <description>for calculating friction and free energy profiles from TMD ensembles</description> + <macros> + <token name="@TOOL_VERSION@">1.5.2</token> + <token name="@VERSION_SUFFIX@">0</token> + </macros> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">scipy</requirement> + <requirement type="package" version="1.19.1">numpy</requirement> + <requirement type="package" version="1.1.2">pandas</requirement> + </requirements> + <command><![CDATA[ + #for t in $xvgs: + echo $t &>> ./xvgs.txt && + #end for + + python '$__tool_directory__/NEQGamma.py' + -i ./xvgs.txt + -o outp.txt + -ofrict ofrict.txt + -vel '$vel' + -T '$T' + -av '$av' + -sigma '$sigma' + #if $json: + -json '$json' + #end if + + ]]></command> + <inputs> + <param type="data_collection" name="xvgs" label="XVG constraint force files" format="xvg" help="XVG files generated by GROMACS"/> + <param type="data" name="json" optional="true" label="Ensemble subgroups" format="json" help="Optional: list of sub-ensembles in JSON format (e.g. produced by the 'Extract clusters' tool). If not specified, results will be calculated for the entire ensemble."/> + <param label="Pull velocity in nm/ps of the TMD simulations" value="0.001" min="0" type="float" name="vel" argument="-vel"/> + <param label="Temperature in K" value="300" min="0" type="float" name="T" argument="-T"/> + <param label="Size of averaging window for displaying Gamma(x)" value="0" min="0" type="integer" name="av" argument="-av" help="Recommended: 4 to 20 per 100 data points."/> + <param label="Sigma value for Gauss filter for displaying Gamma(x)" value="0" min="0" type="integer" name="sigma" argument="-sigma" help="Recommended: 4 per 100 data points."/> + </inputs> + <outputs> + <collection name="outp_col" type="list" label="Free energy data"> + <discover_datasets pattern="(?P<designation>^cluster\d+)_outp\.txt$" ext="txt"/> + <filter>json</filter> + </collection> + <collection name="outp_frict_col" type="list" label="Friction data"> + <discover_datasets pattern="(?P<designation>^cluster\d+)_ofrict\.txt$" ext="txt"/> + <filter>json</filter> + </collection> + <data name="outp" from_work_dir="outp.txt" format="tabular" label="Free energy data"> + <filter>not json</filter> + </data> + <data name="outp_frict" from_work_dir="ofrict.txt" format="tabular" label="Friction data"> + <filter>not json</filter> + </data> + </outputs> + <tests> + <test> + <param name="xvgs"> + <collection type="list"> + <element name="pull1" ftype="xvg" value="pull1.xvg" /> + <element name="pull2" ftype="xvg" value="pull2.xvg" /> + <element name="pull3" ftype="xvg" value="pull3.xvg" /> + </collection> + </param> + <param name="vel" value="0.001" /> + <param name="T" value="300" /> + <param name="av" value="20" /> + <param name="sigma" value="20" /> + <output name="outp" value="NEQGamma_outp.txt" /> + <output name="outp_frict" value="NEQGamma_ofrict.txt" /> + </test> + <test> + <param name="xvgs"> + <collection type="list"> + <element name="pull1" ftype="xvg" value="pull1.xvg" /> + <element name="pull2" ftype="xvg" value="pull2.xvg" /> + <element name="pull3" ftype="xvg" value="pull3.xvg" /> + </collection> + </param> + <param name="json" value="NEQGamma_clusters.json" /> + <param name="vel" value="0.001" /> + <param name="T" value="300" /> + <param name="av" value="20" /> + <param name="sigma" value="20" /> + <output_collection name="outp_col" type="list"> + <element name="cluster0" file="NEQGamma_outp1.txt"/> + <element name="cluster1" file="NEQGamma_outp2.txt"/> + </output_collection> + <output_collection name="outp_frict_col" type="list"> + <element name="cluster0" file="NEQGamma_ofrict1.txt"/> + <element name="cluster1" file="NEQGamma_ofrict2.txt"/> + </output_collection> + </test> + + </tests> + <help><![CDATA[ + +.. class:: infomark + +**What it does** + +Perform dcTMD friction correction from an ensemble of XVG files generated by GROMACS targeted molecular dynamics (TMD) simulations. + +_____ + + +.. class:: infomark + +**Input** + + - Ensemble of XVG files from TMD simulations + - Optional: JSON file containing subgroups of trajectories from the ensemble. If this option is used, the dcTMD calculation will be performed separately for each sub-ensemble. + +_____ + + +.. class:: infomark + +**Output** + + - Tab-separated files containing free energy and friction data. +]]></help> + <citations> + <citation type="doi">10.1021/acs.jctc.8b00835</citation> + </citations> +</tool> +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/get_clusters.py Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,39 @@ +import argparse +import collections +import json + +import numpy as np + +from scipy.cluster.hierarchy import fcluster + + +def separate_clusters(Z_fpath, threshold, min_members, output): + Z = np.loadtxt(Z_fpath) + branch_assignments = fcluster(Z, threshold, criterion='distance') + cluster_dict = collections.defaultdict(list) + for n, val in enumerate(branch_assignments): + cluster_dict[branch_assignments[n]].append(n) + cluster_dict = {int(k): v for k, v in cluster_dict.items() + if len(v) >= min_members} + with open(output, 'w') as f: + json.dump(cluster_dict, f, indent=4, sort_keys=True) + + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument('--Z', required=True, + help='File for cluster linkage array.') + parser.add_argument('--threshold', type=int, required=True, + help='Distance cutoff.') + parser.add_argument('--min-members', type=int, required=True, + help='Minimum number of members of the cluster.') + parser.add_argument('--output', required=True, + help='Output file.') + args = parser.parse_args() + + separate_clusters(args.Z, args.threshold, + args.min_members, args.output) + + +if __name__ == "__main__": + main()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/rmsd_clustering.py Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,114 @@ +import argparse +import json + +import matplotlib.pyplot as plt + +import numpy as np + +from scipy.cluster.hierarchy import cophenet, dendrogram, linkage +from scipy.spatial.distance import pdist + + +def json_to_np(fname, start=None, end=None): + """ + Load json file and convert to numpy array + """ + with open(fname) as f: + k = json.load(f) + print(np.array(k)[:, :, start:end].shape) + return np.array(k)[:, :, start:end] + + +def flatten_tensor(tensor, normalize=True): + """ + Flatten tensor to a 2D matrix along the time axis + """ + av = np.mean(tensor, axis=(0, 1)) if normalize else 1 + return np.mean(tensor/av, axis=2) + + +def get_cluster_linkage_array(mat, clustering_method='average'): + Z = linkage(mat, clustering_method) + c, coph_dists = cophenet(Z, pdist(mat)) + print('Cophenetic correlation coefficient: {}'.format(c)) + return Z + + +def plot_dist_mat(mat, output, cmap='plasma'): + """ + Plot distance matrix as heatmap + """ + fig, ax = plt.subplots(1) + p = ax.pcolormesh(mat, cmap=cmap) + plt.xlabel('Trajectory number') + plt.ylabel('Trajectory number') + plt.colorbar(p) + plt.draw() + plt.savefig(output, format='png') + + +def plot_dendrogram(Z, output): + plt.figure(figsize=(25, 10)) + plt.title('Hierarchical Clustering Dendrogram') + plt.xlabel('Trajectory index') + plt.ylabel('distance') + dendrogram( + Z, + leaf_rotation=90., # rotates the x axis labels + leaf_font_size=8., # font size for the x axis labels + ) + plt.savefig(output, format='png') + + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument('--json', help='JSON input file (for 3D tensor).') + parser.add_argument('--mat', help='Input tabular file (for 2D matrix).') + parser.add_argument('--outp-mat', help='Tabular output file.') + parser.add_argument('--Z', required=True, + help='File for cluster linkage array.') + parser.add_argument('--dendrogram', + help="Path to the output dendrogram file") + parser.add_argument('--heatmap', + help="Path to the output distance matrix file") + parser.add_argument('--clustering-method', default='average', + choices=['single', 'complete', 'average', + 'centroid', 'median', 'ward', 'weighted'], + help="Method to use for clustering.") + parser.add_argument('--cmap', type=str, default='plasma', + help="Matplotlib colormap to use" + "for plotting distance matrix.") + parser.add_argument('--start', type=int, + help="First trajectory frame to" + "calculate distance matrix") + parser.add_argument('--end', type=int, + help="Last trajectory frame to" + "calculate distance matrix") + parser.add_argument('--normalize', action="store_true", + help="Normalize the RMSD variation over" + "the trajectories before averaging.") + args = parser.parse_args() + + print(args) + if args.json: + tensor = json_to_np(args.json, args.start, args.end) + mat = flatten_tensor(tensor, args.normalize) + np.savetxt(args.outp_mat, mat) + elif args.mat: + mat = np.loadtxt(args.mat) + else: + print("Either --json or --mat must be specified.") + exit(1) + + Z = get_cluster_linkage_array(mat, args.clustering_method) + np.savetxt(args.Z, Z) + + if args.heatmap: + plot_dist_mat(mat, args.heatmap, args.cmap) + + if args.dendrogram: + plot_dendrogram(Z, args.dendrogram) + + +if __name__ == "__main__": + main()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NEQGamma_clusters.json Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,1 @@ +{"0": ["0", "1"], "1": ["0", "2"]}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NEQGamma_ofrict.txt Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,102 @@ +#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff + 0.00000000 439653.22756622 0.00000000 39.85704130 -164.30975524 + 0.00000200 41861.51118060 -309.80490686 39.90128147 -42.50284457 + 0.00000400 -4760.58383990 -1433.31122481 39.98937507 132.75776205 + 0.00000600 -52063.97568219 -1302.42266399 40.10796653 273.24484877 + 0.00000800 -94137.43307581 -696.00283593 40.26787861 322.90057440 + 0.00001000 -109240.44374298 59.67135417 40.47438205 310.49706801 + 0.00001200 -91296.29474097 200.26534006 40.74119359 300.71687201 + 0.00001400 -42279.73264591 -211.00314767 41.08344474 307.77939795 + 0.00001600 29083.13222726 -299.86397145 41.51045417 289.59363364 + 0.00001800 100957.95082594 706.27695160 42.02391473 213.62523715 + 0.00002000 150492.32652407 2436.13821354 42.62185633 115.80351000 + 0.00002200 163610.52308989 3505.21213240 43.30185229 72.52474633 + 0.00002400 137798.21546909 2809.74173435 44.06395945 119.32042200 + 0.00002600 86552.97296922 993.11451262 44.91354630 219.23877027 + 0.00002800 30065.89230936 -248.07012791 45.85833909 214.16642537 + 0.00003000 -15271.83960767 -195.60392001 46.90428227 107.42336841 + 0.00003200 -41143.37576909 141.25051892 48.05595140 -10.23715919 + 0.00003400 -45603.75654834 -363.71528632 49.31891708 -41.13071129 + 0.00003600 -31933.14574422 -1519.36792976 50.67717643 11.13789839 + 0.00003800 -11580.24564270 -1956.43454302 52.14035913 47.86749694 + 0.00004000 1795.96943076 -865.57527338 53.69638462 -13.42971260 + 0.00004200 -6069.40567724 626.10860652 55.34660090 -151.70147237 + 0.00004400 -36605.44103603 565.05574074 57.08967355 -284.06117371 + 0.00004600 -88409.03954732 -1403.86956218 58.91185508 -352.46208669 + 0.00004800 -119187.64656330 -2830.86397506 60.79652934 -358.13736161 + 0.00005000 -126958.63383213 -2293.53919791 62.72537859 -329.02117947 + 0.00005200 -105144.23378691 -417.60570188 64.67974189 -286.64057459 + 0.00005400 -57578.18477311 834.36904591 66.64059843 -231.16675138 + 0.00005600 7642.76668942 434.72799961 68.58976595 -160.41908396 + 0.00005800 73314.58537446 -519.66723923 70.51136345 -97.11322986 + 0.00006000 117239.42596973 -329.29698187 72.38916035 -71.95507125 + 0.00006200 122335.84589389 858.01810556 74.20116994 -72.69735215 + 0.00006400 90700.59252948 1441.72347492 75.92201577 -50.06936146 + 0.00006600 40928.26316446 879.60901414 77.52654008 55.63484244 + 0.00006800 -3181.66487546 334.25351485 78.99192675 197.17614864 + 0.00007000 -31227.72623817 652.00817770 80.29696328 378.84255238 + 0.00007200 -43642.08135556 1250.72698300 81.42019653 507.21229626 + 0.00007400 -37578.91493866 1051.23806218 82.34208812 533.01944777 + 0.00007600 -9313.59450148 -253.25084775 83.04041098 497.57963010 + 0.00007800 35606.42432047 -1453.27137086 83.53076487 484.49556872 + 0.00008000 74825.06321773 -880.42089139 83.79365831 512.38603041 + 0.00008200 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outp.txt Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,16 @@ +Frame resid_212_and_name_OE2-resid_3_and_name_C1 +0 3.893687 +1 3.783451 +2 3.766245 +3 3.780305 +4 3.635230 +5 3.649891 +6 3.694009 +7 3.734515 +8 3.710876 +9 3.693928 +10 3.724796 +11 3.426413 +12 3.389410 +13 3.344683 +14 3.262913
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outp_mat.tabular Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,4 @@ +0.000000000000000000e+00 1.088254137623131168e+00 1.258145647545655832e+00 1.001874561823538956e+00 +1.088254137623131168e+00 0.000000000000000000e+00 1.642391617355136280e+00 1.220435985614184204e+00 +1.258145647545655832e+00 1.642391617355136280e+00 0.000000000000000000e+00 1.788898050038353560e+00 +1.001874561823538956e+00 1.220435985614184204e+00 1.788898050038353560e+00 0.000000000000000000e+00
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pull1.xvg Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,118 @@ +# This file was created Sat Jan 11 15:16:55 2020 +# Created by: +# :-) GROMACS - gmx mdrun, 2019.1 (-: +# +# Executable: /usr/local/bin/gmx +# Data prefix: /usr/local +# Working dir: /data/share/staging/6673623/working +# Command line: +# gmx mdrun -nt 16 -deffnm outp +# gmx mdrun is part of G R O M A C S: +# +# God Rules Over Mankind, Animals, Cosmos and Such +# +@ title "Pull force" +@ xaxis label "Time (ps)" +@ yaxis label "Force (kJ/mol/nm)" +@TYPE xy +0.0000 6024.09 +0.0020 -1440.45 +0.0040 -2511.27 +0.0060 -2897.63 +0.0080 -2775.86 +0.0100 -1984.12 +0.0120 -692.582 +0.0140 749.852 +0.0160 1926.04 +0.0180 2521.88 +0.0200 2405.94 +0.0220 1618.47 +0.0240 312.892 +0.0260 -1146.03 +0.0280 -2331.23 +0.0300 -2868.38 +0.0320 -2634.84 +0.0340 -1742.36 +0.0360 -463.328 +0.0380 764.038 +0.0400 1581.21 +0.0420 1724.85 +0.0440 1203.93 +0.0460 119.215 +0.0480 -933.681 +0.0500 -1649.19 +0.0520 -1728.6 +0.0540 -1128.9 +0.0560 -43.2839 +0.0580 1061.76 +0.0600 1706.84 +0.0620 1632.03 +0.0640 886.953 +0.0660 -265.667 +0.0680 -1413.95 +0.0700 -2156.87 +0.0720 -2271.91 +0.0740 -1707.92 +0.0760 -561.06 +0.0780 847.304 +0.0800 1993.62 +0.0820 2439.33 +0.0840 2183.08 +0.0860 1162.58 +0.0880 245.372 +0.0900 -674.664 +0.0920 -1389.64 +0.0940 -1732.39 +0.0960 -1659.95 +0.0980 -1215.14 +0.1000 -560.687 +0.1020 56.7457 +0.1040 541.266 +0.1060 941.849 +0.1080 1290.27 +0.1100 1550.28 +0.1120 1620.82 +0.1140 1483.18 +0.1160 1200.91 +0.1180 835.327 +0.1200 414.748 +0.1220 -21.986 +0.1240 -268.239 +0.1260 -610.519 +0.1280 -419.701 +0.1300 -193.452 +0.1320 11.4089 +0.1340 13.1112 +0.1360 -276.636 +0.1380 -829.048 +0.1400 -1451.56 +0.1420 -1907.91 +0.1440 -1960.87 +0.1460 -1495.45 +0.1480 -590.751 +0.1500 498.442 +0.1520 1444.86 +0.1540 2030.3 +0.1560 2092.26 +0.1580 1656.44 +0.1600 859.3 +0.1620 14.6479 +0.1640 -438.284 +0.1660 -573.584 +0.1680 32.1338 +0.1700 805.322 +0.1720 1470.23 +0.1740 1733.74 +0.1760 1558.83 +0.1780 971.192 +0.1800 103.252 +0.1820 -825.594 +0.1840 -1427.63 +0.1860 -1342.79 +0.1880 -578.404 +0.1900 513.202 +0.1920 1414.83 +0.1940 1795.16 +0.1960 1584.51 +0.1980 877.231 +0.2000 -111.269
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pull2.xvg Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,118 @@ +# This file was created Sat Jan 11 15:14:02 2020 +# Created by: +# :-) GROMACS - gmx mdrun, 2019.1 (-: +# +# Executable: /usr/local/bin/gmx +# Data prefix: /usr/local +# Working dir: /data/share/staging/6673627/working +# Command line: +# gmx mdrun -nt 16 -deffnm outp +# gmx mdrun is part of G R O M A C S: +# +# GROup of MAchos and Cynical Suckers +# +@ title "Pull force" +@ xaxis label "Time (ps)" +@ yaxis label "Force (kJ/mol/nm)" +@TYPE xy +0.0000 -5098.38 +0.0020 -63.1292 +0.0040 -58.0201 +0.0060 -567.151 +0.0080 -915.192 +0.0100 -1147.66 +0.0120 -1194.57 +0.0140 -1025.71 +0.0160 -619.358 +0.0180 -30.7206 +0.0200 628.788 +0.0220 1186.76 +0.0240 1499.87 +0.0260 1501.01 +0.0280 1225.59 +0.0300 728.864 +0.0320 73.4782 +0.0340 -609.651 +0.0360 -1241.19 +0.0380 -1714.09 +0.0400 -1926.53 +0.0420 -1825.85 +0.0440 -1343.11 +0.0460 -875.662 +0.0480 -137.674 +0.0500 424.689 +0.0520 813.554 +0.0540 1028.83 +0.0560 1080.86 +0.0580 1012.46 +0.0600 876.583 +0.0620 713.725 +0.0640 570.333 +0.0660 475.042 +0.0680 392.949 +0.0700 224.142 +0.0720 -50.0798 +0.0740 -394.081 +0.0760 -697.375 +0.0780 -847.788 +0.0800 -757.177 +0.0820 -440.838 +0.0840 160.155 +0.0860 304.292 +0.0880 804.365 +0.0900 951.843 +0.0920 801.215 +0.0940 418.322 +0.0960 -64.6304 +0.0980 -449.703 +0.1000 -559.593 +0.1020 -338.869 +0.1040 98.9362 +0.1060 546.434 +0.1080 882.254 +0.1100 1007.2 +0.1120 882.558 +0.1140 546.07 +0.1160 148.665 +0.1180 -57.5016 +0.1200 49.9737 +0.1220 409.28 +0.1240 1040.8 +0.1260 684.824 +0.1280 692.54 +0.1300 134.317 +0.1320 -629.767 +0.1340 -1376.01 +0.1360 -1941.02 +0.1380 -2059.37 +0.1400 -1616.22 +0.1420 -670.138 +0.1440 475.235 +0.1460 1491.31 +0.1480 2085.01 +0.1500 2105.1 +0.1520 1531.93 +0.1540 553.708 +0.1560 -497.426 +0.1580 -1283.86 +0.1600 -1568.59 +0.1620 -1327.71 +0.1640 -455.275 +0.1660 -393.621 +0.1680 265.539 +0.1700 336.479 +0.1720 66.7614 +0.1740 -435.565 +0.1760 -1029.08 +0.1780 -1534.97 +0.1800 -1795.16 +0.1820 -1760.74 +0.1840 -1399.95 +0.1860 -849.902 +0.1880 -285.645 +0.1900 176.529 +0.1920 484.836 +0.1940 615.295 +0.1960 570.901 +0.1980 319.342 +0.2000 -63.7999
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pull3.xvg Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,118 @@ +# This file was created Sat Jan 11 11:17:19 2020 +# Created by: +# :-) GROMACS - gmx mdrun, 2019.1 (-: +# +# Executable: /usr/local/bin/gmx +# Data prefix: /usr/local +# Working dir: /data/share/staging/6671882/working +# Command line: +# gmx mdrun -nt 16 -deffnm outp +# gmx mdrun is part of G R O M A C S: +# +# Gyas ROwers Mature At Cryogenic Speed +# +@ title "Pull force" +@ xaxis label "Time (ps)" +@ yaxis label "Force (kJ/mol/nm)" +@TYPE xy +0.0000 -9835.61 +0.0020 -1356.15 +0.0040 -812.913 +0.0060 -356.365 +0.0080 279.129 +0.0100 695.388 +0.0120 760.799 +0.0140 413.1 +0.0160 -307.339 +0.0180 -1119.04 +0.0200 -1694.31 +0.0220 -1857.34 +0.0240 -1599.83 +0.0260 -1103.08 +0.0280 -590.412 +0.0300 -216.222 +0.0320 -59.4561 +0.0340 -111.021 +0.0360 -349.112 +0.0380 -631.665 +0.0400 -749.358 +0.0420 -480.318 +0.0440 251.563 +0.0460 1193.69 +0.0480 1913.5 +0.0500 2185.92 +0.0520 1987.19 +0.0540 1406.94 +0.0560 543.203 +0.0580 -401.431 +0.0600 -1124.73 +0.0620 -1356.63 +0.0640 -1090.51 +0.0660 -579.76 +0.0680 -169.391 +0.0700 10.7899 +0.0720 33.8781 +0.0740 -114.673 +0.0760 -468.487 +0.0780 -956.942 +0.0800 -1266.95 +0.0820 -1152.33 +0.0840 -799.059 +0.0860 -57.2971 +0.0880 86.3943 +0.0900 82.0647 +0.0920 63.9564 +0.0940 41.5732 +0.0960 -114.408 +0.0980 -342.996 +0.1000 -289.586 +0.1020 234.269 +0.1040 1023.25 +0.1060 1617.73 +0.1080 1778.66 +0.1100 1502.41 +0.1120 939.611 +0.1140 235.798 +0.1160 -441.056 +0.1180 -924.133 +0.1200 -1084.76 +0.1220 -887.306 +0.1240 -645.618 +0.1260 98.3492 +0.1280 215.697 +0.1300 228.514 +0.1320 68.9249 +0.1340 -152.533 +0.1360 -314.056 +0.1380 -355.276 +0.1400 -259.327 +0.1420 62.6616 +0.1440 610.851 +0.1460 1166.95 +0.1480 1376.27 +0.1500 1070.22 +0.1520 453.658 +0.1540 -158.612 +0.1560 -587.625 +0.1580 -802.82 +0.1600 -742.418 +0.1620 -329.843 +0.1640 260.255 +0.1660 1563.85 +0.1680 2099.99 +0.1700 2283.79 +0.1720 1921.29 +0.1740 1159.2 +0.1760 121.866 +0.1780 -938.471 +0.1800 -1713.03 +0.1820 -1979.88 +0.1840 -1729.61 +0.1860 -1118.46 +0.1880 -373.46 +0.1900 343.756 +0.1920 888.764 +0.1940 1080.51 +0.1960 841.869 +0.1980 280.294 +0.2000 -318.095
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/stats.dat Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,85 @@ + 1.967497e+01 3.703805e-01 + 1.945682e+01 4.155976e-01 + 2.493662e+01 4.482403e-01 + 2.591100e+01 4.907198e-01 + 2.054311e+01 6.191418e-01 + 2.042238e+01 8.120932e-01 + 2.045441e+01 1.071626e+00 + 2.357741e+01 8.641369e-01 + 2.260843e+01 5.896767e-01 + 1.992950e+01 5.709322e-01 + 2.399211e+01 6.546606e-01 + 7.845941e+00 6.782487e-01 + 1.052719e+01 5.837915e-01 + 1.169832e+01 5.493730e-01 + 9.145760e+00 4.060450e-01 + 6.055308e+00 5.063536e-01 + 8.693517e+00 5.978220e-01 + 6.830967e+00 4.033432e-01 + 6.361173e+00 5.483321e-01 + 9.094970e+00 3.961013e-01 + 1.174759e+01 2.980387e-01 + 8.827140e+00 3.946120e-01 + 7.463399e+00 1.994348e-01 + 7.811651e+00 3.917859e-01 + 4.275341e+00 3.092223e-01 + 6.986056e+00 3.965528e-01 + 9.001224e+00 3.904505e-01 + 7.288267e+00 4.367149e-01 + 7.595355e+00 4.232301e-01 + 1.187438e+01 4.095508e-01 + 1.120698e+01 3.917284e-01 + 1.026656e+01 4.369231e-01 + 8.465002e+00 4.423827e-01 + 1.063072e+01 3.827076e-01 + 9.867346e+00 2.945949e-01 + 6.202634e+00 3.185203e-01 + 7.599270e+00 3.198939e-01 + 1.015873e+01 2.974711e-01 + 8.666472e+00 4.832279e-01 + 9.860568e+00 4.691489e-01 + 1.159276e+01 4.520981e-01 + 9.175733e+00 6.050901e-01 + 6.679121e+00 4.572131e-01 + 1.011808e+01 4.204646e-01 + 1.109328e+01 5.258842e-01 + 8.433053e+00 5.673694e-01 + 9.695981e+00 4.866417e-01 + 1.313777e+01 5.016506e-01 + 1.302361e+01 6.386153e-01 + 1.409427e+01 6.219133e-01 + 1.320250e+01 6.857931e-01 + 1.588558e+01 6.652152e-01 + 1.526147e+01 6.511772e-01 + 1.155960e+01 6.547106e-01 + 1.324390e+01 6.993882e-01 + 1.565683e+01 6.830393e-01 + 1.345531e+01 6.707395e-01 + 1.114576e+01 6.897825e-01 + 1.465040e+01 7.207709e-01 + 1.589369e+01 6.305320e-01 + 1.441524e+01 5.350904e-01 + 1.610456e+01 4.926006e-01 + 1.371388e+01 5.174074e-01 + 1.519495e+01 5.841832e-01 + 1.861954e+01 5.504953e-01 + 1.862698e+01 5.103952e-01 + 1.729435e+01 5.644140e-01 + 1.788582e+01 6.753580e-01 + 1.864438e+01 6.108037e-01 + 1.552720e+01 5.975017e-01 + 1.336845e+01 6.492108e-01 + 1.557286e+01 6.782724e-01 + 1.501091e+01 6.114845e-01 + 1.116047e+01 6.095425e-01 + 1.159290e+01 6.456012e-01 + 1.440479e+01 6.038611e-01 + 1.025204e+01 5.762923e-01 + 1.380680e+01 6.147225e-01 + 1.578026e+01 5.726969e-01 + 1.392271e+01 5.035768e-01 + 1.653598e+01 4.746090e-01 + 1.721792e+01 4.686125e-01 + 1.960588e+01 5.201088e-01 + 1.831822e+01 5.600042e-01 + 2.224398e+01 5.684325e-01
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/val.dat Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,85 @@ + 3.947222e+01 + 2.015408e+01 + 4.916455e+00 + 2.895004e+00 + 2.441851e+00 + 1.693793e+00 + 1.452903e+00 + 1.162406e+00 + 9.084163e-01 + 8.297056e-01 + 7.989324e-01 + 6.787932e-01 + 5.389385e-01 + 4.860497e-01 + 4.819947e-01 + 4.578189e-01 + 4.253657e-01 + 3.982626e-01 + 3.460761e-01 + 3.256565e-01 + 2.848984e-01 + 2.736597e-01 + 2.479534e-01 + 2.340745e-01 + 2.225551e-01 + 1.889215e-01 + 1.785513e-01 + 1.644114e-01 + 1.600505e-01 + 1.454533e-01 + 1.354044e-01 + 1.321860e-01 + 1.232544e-01 + 1.200232e-01 + 1.047262e-01 + 9.791054e-02 + 9.288343e-02 + 8.730712e-02 + 8.455886e-02 + 7.553146e-02 + 7.464053e-02 + 6.972549e-02 + 6.652490e-02 + 6.060531e-02 + 5.676623e-02 + 5.018758e-02 + 4.989483e-02 + 4.465919e-02 + 4.245154e-02 + 4.105765e-02 + 3.892739e-02 + 3.643910e-02 + 3.230759e-02 + 3.081278e-02 + 2.805245e-02 + 2.607806e-02 + 2.512062e-02 + 2.207873e-02 + 2.048675e-02 + 1.852247e-02 + 1.676865e-02 + 1.442674e-02 + 1.345403e-02 + 1.305317e-02 + 1.238466e-02 + 1.052215e-02 + 1.002042e-02 + 8.120974e-03 + 6.890932e-03 + 6.279938e-03 + 5.707040e-03 + 5.157449e-03 + 4.203168e-03 + 3.501119e-03 + 2.816421e-03 + 2.464797e-03 + 2.086617e-03 + 1.873654e-03 + 1.403892e-03 + 1.196570e-03 + 1.101350e-03 + 8.899093e-04 + 7.096377e-04 + 3.600828e-04 + 2.338050e-04
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/val2.dat Fri Sep 11 21:54:45 2020 +0000 @@ -0,0 +1,85 @@ + 3.947222e+01 + 2.015408e+01 + 4.916455e+00 + 2.895004e+00 + 2.441851e+00 + 1.693793e+00 + 1.452903e+00 + 1.162406e+00 + 9.084164e-01 + 8.297056e-01 + 7.989324e-01 + 6.787932e-01 + 5.389385e-01 + 4.860497e-01 + 4.819947e-01 + 4.578189e-01 + 4.253657e-01 + 3.982626e-01 + 3.460761e-01 + 3.256565e-01 + 2.848984e-01 + 2.736597e-01 + 2.479534e-01 + 2.340746e-01 + 2.225550e-01 + 1.889216e-01 + 1.785514e-01 + 1.644114e-01 + 1.600505e-01 + 1.454532e-01 + 1.354044e-01 + 1.321860e-01 + 1.232545e-01 + 1.200232e-01 + 1.047262e-01 + 9.791049e-02 + 9.288340e-02 + 8.730713e-02 + 8.455885e-02 + 7.553143e-02 + 7.464052e-02 + 6.972550e-02 + 6.652490e-02 + 6.060527e-02 + 5.676623e-02 + 5.018758e-02 + 4.989473e-02 + 4.465916e-02 + 4.245147e-02 + 4.105768e-02 + 3.892737e-02 + 3.643909e-02 + 3.230761e-02 + 3.081277e-02 + 2.805252e-02 + 2.607810e-02 + 2.512066e-02 + 2.207874e-02 + 2.048678e-02 + 1.852242e-02 + 1.676865e-02 + 1.442676e-02 + 1.345409e-02 + 1.305316e-02 + 1.238469e-02 + 1.052216e-02 + 1.002041e-02 + 8.120949e-03 + 6.890981e-03 + 6.280023e-03 + 5.707032e-03 + 5.157477e-03 + 4.203180e-03 + 3.501140e-03 + 2.816480e-03 + 2.464769e-03 + 2.086600e-03 + 1.873642e-03 + 1.403898e-03 + 1.196546e-03 + 1.101421e-03 + 8.898859e-04 + 7.096480e-04 + 3.601291e-04 + 2.338039e-04
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