changeset 0:4f3222cb5cf6 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:54:45 +0000
parents
children afcb925def69
files NEQGamma.py NEQGamma.xml get_clusters.py rmsd_clustering.py test-data/NEQGamma_clusters.json test-data/NEQGamma_ofrict.txt test-data/NEQGamma_ofrict1.txt test-data/NEQGamma_ofrict2.txt test-data/NEQGamma_outp.txt test-data/NEQGamma_outp1.txt test-data/NEQGamma_outp2.txt test-data/Z.tabular test-data/clusters.json test-data/contacts.dat test-data/contacts2.dat test-data/cov.dat test-data/dendrogram.png test-data/heatmap.png test-data/inp.json test-data/outp.txt test-data/outp_mat.tabular test-data/output.json test-data/proj.dat test-data/proj2.dat test-data/pull1.xvg test-data/pull2.xvg test-data/pull3.xvg test-data/stats.dat test-data/traj_cut.dcd test-data/val.dat test-data/val2.dat test-data/vec.dat
diffstat 32 files changed, 2312 insertions(+), 0 deletions(-) [+]
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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&lt;designation&gt;^cluster\d+)_outp\.txt$" ext="txt"/>
+            <filter>json</filter>
+        </collection>
+        <collection name="outp_frict_col" type="list" label="Friction data">
+            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_ofrict\.txt$" 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       87450.95751560        1078.66842032          83.81028733         508.57269634
+     0.00008400       84964.54130532        2679.13981866          83.55962529         417.18682766
+     0.00008600       33723.38650302        1426.95656188          83.03964822         275.01069883
+     0.00008800       26888.00526112         802.46409967          82.26457780         159.07974622
+     0.00009000       15764.22367820         273.85567979          81.25039304          86.68872404
+     0.00009200       -1018.04050367          98.53732822          80.00383608          19.95207715
+     0.00009400      -18778.21955924         125.57269254          78.52437737         -55.26075096
+     0.00009600      -25696.85381088         173.04677203          76.81790266         -95.82294253
+     0.00009800      -19020.27963144          38.14199457          74.90534804         -40.08283716
+     0.00010000      -13853.36236626        -405.56366316          72.81359766         112.25327202
+     0.00010200      -22360.23253615        -969.69926808          70.56500733         263.50051564
+     0.00010400      -39525.81005506       -1401.79910164          68.18385377         320.37515633
+     0.00010600      -47887.23125912       -1439.01003806          65.70767268         323.43291333
+     0.00010800      -38703.50620624       -1113.56692890          63.18337712         284.23466280
+     0.00011000      -15756.47051989        -682.72476001          60.65377002         277.77044438
+     0.00011200       10148.75573217        -253.52957929          58.15278984         250.27515323
+     0.00011400       32489.76783313         239.99423089          55.71193773         178.79248872
+     0.00011600       48846.14416151         861.55125965          53.36798832          70.38368037
+     0.00011800       60211.15804332        1593.45081266          51.19169051         -55.24610237
+     0.00012000       64597.66151097        2144.52398093          49.22113114        -170.30467384
+     0.00012200       58795.32774769        2216.16123424          47.49918918        -248.93156307
+     0.00012400       63226.50291119        2740.29495857          46.05677747        -270.24081648
+     0.00012600        7112.67333129         642.99155129          44.93086250        -206.96775261
+     0.00012800        4737.67676382         673.17973142          44.16608448         -50.37244372
+     0.00013000      -10629.83066809        -276.05014319          43.80477020         154.04681427
+     0.00013200      -24445.08596782       -1331.11596207          43.87860095         320.32723893
+     0.00013400      -38089.44576760       -2042.60347448          44.40990189         378.66585808
+     0.00013600      -53888.48385453       -2339.54888278          45.42258092         320.31441637
+     0.00013800      -65525.93331796       -2263.02943488          46.94717499         192.76961767
+     0.00014000      -66605.80950981       -1978.10144773          49.01173919          46.49351043
+     0.00014200      -59461.87405093       -1395.88433631          51.62964197        -100.43225450
+     0.00014400      -50082.83777468        -136.33782409          54.79891493        -258.31822307
+     0.00014600      -36265.73051644        1692.89613965          58.50910094        -447.27992440
+     0.00014800      -11065.11218743        2974.81823090          62.74931610        -601.98154580
+     0.00015000       24574.77396976        2642.88373319          67.50830566        -716.60080679
+     0.00015200       53704.30727291         913.24280375          72.76914377        -754.65637852
+     0.00015400       62641.21173742        -927.03460327          78.50486320        -713.36174226
+     0.00015600       50475.22167026       -1689.34471443          84.67941051        -602.77004154
+     0.00015800       27415.48879178       -1332.07133205          91.25069147        -429.82867913
+     0.00016000         659.52027909        -793.99131765          98.16114225        -214.90982911
+     0.00016200      -27358.17056213        -941.55813718         105.35683648          -1.93703392
+     0.00016400      -36359.81639946       -1038.93906805         112.78930315         141.63166343
+     0.00016600     -103478.83628142       -2451.04087672         120.41222030         155.07119820
+     0.00016800      -98122.08801466       -1619.20548854         128.15466148          39.58301004
+     0.00017000      -91470.31369949       -1037.16157762         135.94071127        -128.72347744
+     0.00017200      -70167.76251890        -505.22323695         143.69516807        -240.17685720
+     0.00017400      -43298.45234300         169.23053990         151.35171103        -223.11938998
+     0.00017600      -13147.13005351        1119.27836540         158.84649112         -87.45006406
+     0.00017800       13812.88135432        2035.34756564         166.10612536          85.27603300
+     0.00018000       29405.90836664        2281.35445610         173.04701036         209.91332866
+     0.00018200       27785.78282904        1475.48961051         179.59291666         253.65425754
+     0.00018400       16400.24253711         132.45287134         185.68841711         300.73216440
+     0.00018600        5032.51740518        -616.86762340         191.28914198         352.67911780
+     0.00018800        -684.42414340        -391.31151887         196.34017758         475.23116164
+     0.00019000       -2606.74806622         413.81613798         200.77390679         556.19143606
+     0.00019200       -4228.75142469        1254.39214820         204.53041970         608.04951495
+     0.00019400       -2944.53596867        1786.35191510         207.57544804         633.31067679
+     0.00019600        4064.05842526        1765.17722675         209.89395091         624.84914980
+     0.00019800       11878.81314410        1160.67458116         211.46967661         568.88523153
+     0.00020000       12188.47862387          80.82726004         212.27097983         467.11785325
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NEQGamma_ofrict1.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     -131993.41016925           0.00000000         -31.41159270         -71.62375840
+     0.00000200       16345.04469682       -1345.26646099         -31.23092179          16.85099383
+     0.00000400       29113.39120702       -1454.28761686         -30.88206666          43.12225366
+     0.00000600       27656.43517472        -264.14035591         -30.38447804         -24.61744170
+     0.00000800       22081.05883970         570.71230720         -29.75116213        -124.82229209
+     0.00001000        9926.50084650         482.67878751         -28.98362546        -148.88674802
+     0.00001200       -5957.22964270        -306.50010800         -28.07154561         -44.25804572
+     0.00001400      -21071.08253355        -678.79838871         -27.00311927         120.09671342
+     0.00001600      -30206.93805045         129.24578885         -25.77749754         210.63856614
+     0.00001800      -30292.41328536        1433.88087902         -24.40797512         147.07777675
+     0.00002000      -21089.95150080        1769.49504443         -22.91494801         -14.98005248
+     0.00002200       -5123.22129025         525.42519661         -21.31752461        -139.14697408
+     0.00002400       14086.19434495       -1354.79390711         -19.63003766         -71.97480155
+     0.00002600       31413.15161600       -2004.09700782         -17.86212814          78.50640859
+     0.00002800       42209.76106550        -481.28911857         -16.02210724         139.74809987
+     0.00003000       42689.48379010        2092.57404588         -14.11799868          71.98635054
+     0.00003200       32140.35686690        3287.09518295         -12.15586303         -24.51897016
+     0.00003400       13442.16919797        1810.83705441         -10.14236807         -39.10004376
+     0.00003600       -9231.10226605       -1271.21578790          -8.09221902          20.27669074
+     0.00003800      -29408.62646120       -3241.15658461          -6.02052658          45.55495337
+     0.00004000      -41627.31520850       -2483.33843193          -3.94447769         -27.79664184
+     0.00004200      -42137.13334250          -1.82301038          -1.86595819        -140.52649008
+     0.00004400      -30226.42411600        1555.33658588           0.21546106        -185.57828610
+     0.00004600      -11806.47895017         960.69346965           2.28847531        -122.35443556
+     0.00004800        9446.43397092        -784.52267942           4.34049778         -10.01090329
+     0.00005000       24611.29240972       -1447.42762641           6.35945779          66.73347194
+     0.00005200       30168.44061035        -598.12158006           8.33652167          81.49338936
+     0.00005400       25606.37528575         508.73630130          10.26729402          79.79530240
+     0.00005600       13340.52480087         634.81104146          12.15255270         108.71674708
+     0.00005800        -585.05665750         -33.15102509          13.99740074         159.07844440
+     0.00006000       -9852.88813967        -485.10192035          15.80514484         172.56136499
+     0.00006200      -10897.77796887        -375.61072392          17.57305023         116.90827164
+     0.00006400       -3757.41661050         -90.31689620          19.29877158           9.99710432
+     0.00006600        8790.19739798         242.77363760          20.98538739         -93.21873071
+     0.00006800       21442.96733022        1053.59838602          22.64082363        -139.65830590
+     0.00007000       28256.12418230        2387.77239428          24.27376738        -102.30945883
+     0.00007200       26367.06998670        3253.13344370          25.89205555         -17.58643540
+     0.00007400       15591.68871872        2389.26594789          27.50466561          70.86828133
+     0.00007600       -1617.68759163        -263.98184134          29.12475256         149.70059805
+     0.00007800      -20116.12291430       -2971.49817282          30.77024110         225.25149523
+     0.00008000      -32644.46446817       -3596.40029897          32.44887403         287.44322395
+     0.00008200      -34179.74570220       -2140.04635679          34.15733687         311.78904082
+     0.00008400      -24006.60727937        -508.98011481          35.89593384         298.54506507
+     0.00008600      -10185.53972520          31.90196581          37.68950778         269.11231530
+     0.00008800        6633.72365407         -37.54573797          39.58337067         228.28577067
+     0.00009000       19302.20585842         247.03284223          41.62183096         147.64655413
+     0.00009200       25999.47877012        1170.97275460          43.82919976          -6.36815521
+     0.00009400       25523.09074980        2085.38263558          46.21203223        -211.35490584
+     0.00009600       18932.09640609        2145.82898503          48.77454558        -376.68186517
+     0.00009800        9083.65137417        1210.68354946          51.53129119        -404.49112334
+     0.00010000          12.98279885           1.81441699          54.50576457        -282.00895288
+     0.00010200       -4694.86843894        -640.49023892          57.72139479        -110.55048155
+     0.00010400       -5249.24937729        -678.97189161          61.19985042           6.48124027
+     0.00010600       -4692.49854412        -573.75725497          64.96661400          73.78939041
+     0.00010800       -4842.03807640        -559.18594489          69.05073720         130.52160886
+     0.00011000       -6444.87970700        -692.52179240          73.47622377         195.90087001
+     0.00011200       -8761.15817605        -846.60156885          78.25904164         204.62808903
+     0.00011400      -11120.94207525        -917.27323881          83.41281019         105.85238279
+     0.00011600      -12487.28078237        -820.16700462          88.95902510         -71.43589299
+     0.00011800      -10595.44252406        -521.85476379          94.92547715        -240.74696485
+     0.00012000       -4328.87693103        -167.23087237         101.32849735        -329.27887177
+     0.00012200        5117.95222015         200.58807967         108.17078638        -331.96556974
+     0.00012400       15534.72579872         837.18288805         115.44812571        -273.77032314
+     0.00012600       15372.19160032        1166.54633476         123.16577183        -143.46280361
+     0.00012800       13199.26981327        1270.03948501         131.34284212          84.53268162
+     0.00013000        3889.72485947         421.57722256         139.99916669         366.97625240
+     0.00013200       -7609.01072867        -804.54137008         149.14109773         588.88717287
+     0.00013400      -16485.08328873       -1460.38288014         158.75662442         642.10586107
+     0.00013600      -19751.70263360       -1240.39245202         168.82466596         513.59518033
+     0.00013800      -14600.56951255        -559.95458905         179.32804534         301.55264267
+     0.00014000       -1954.06550150         -51.91954230         190.25821438         121.81791909
+     0.00014200       14688.98071130         523.41469312         201.60978325          25.53662766
+     0.00014400       28909.92796387        1927.17849885         213.36848057         -16.98627890
+     0.00014600       35444.70227900        3986.15244966         225.50204946         -59.14096672
+     0.00014800       31753.99162127        5089.68547076         237.96585087        -114.19100870
+     0.00015000       19066.65231695        3745.69661691         250.71602572        -172.95897513
+     0.00015200        1033.28363425         217.77219521         263.71514409        -202.99390816
+     0.00015400      -17523.12332680       -3487.48685363         276.92589903        -176.40811711
+     0.00015600      -30732.51592565       -5061.01775777         290.30153120         -85.63379745
+     0.00015800      -34893.34868250       -4116.54923544         303.77601724          59.26312152
+     0.00016000      -28812.43829975       -2092.85670093         317.27736371         231.49793081
+     0.00016200      -15930.13034772        -649.87005150         330.75219166         385.25655146
+     0.00016400        -201.63686952          -5.91086837         344.15499751         446.82662611
+     0.00016600        2135.67041083          65.54549512         357.42478232         347.74472500
+     0.00016800        2769.88369483          94.68015637         370.48840402         101.23584678
+     0.00017000       -5563.88881282        -179.12143808         383.27051138        -180.13175856
+     0.00017200      -16655.34783006        -272.82554896         395.69587138        -336.42665297
+     0.00017400      -25743.73899387         355.10351308         407.69294890        -255.80822779
+     0.00017600      -30711.43964525        1657.54592740         419.18969315          47.13427846
+     0.00017800      -29741.31364855        2884.74159668         430.11177201         421.77851602
+     0.00018000      -22528.97726730        3023.25287064         440.38933481         698.92434815
+     0.00018200      -11097.63474715        1754.81618622         449.96430373         797.37749633
+     0.00018400         328.48617200         -54.45952336         458.78677146         829.87099890
+     0.00018600        5849.23744020        -944.02511479         466.80248629         830.16654232
+     0.00018800        3474.25156172        -537.66663608         473.94489081         826.88926756
+     0.00019000       -3995.39107607         619.79872886         480.14686318         822.15525974
+     0.00019200      -11036.49454635        1830.14069868         485.36230147         831.11133165
+     0.00019400      -14001.78241787        2571.36327134         489.57390139         844.75260910
+     0.00019600      -12028.77674547        2431.86699351         492.77536795         826.99743344
+     0.00019800       -6620.62218248        1426.36740716         494.94559802         744.12013707
+     0.00020000         563.32886370        -123.79373740         496.04678396         599.88305724
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NEQGamma_ofrict2.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      820049.57805000           0.00000000         -88.35169831        -280.48699846
+     0.00000200       -4358.85795000        -133.28849699         -88.22972067         -88.19151898
+     0.00000400      -87816.09622050       -2381.86180009         -87.98019601         206.78227553
+     0.00000600     -131399.91872250       -2484.15267240         -87.60563052         420.75577467
+     0.00000800     -157962.78872850       -1272.80096612         -87.09850727         415.54857404
+     0.00001000     -138547.98040200         423.68679663         -86.46203739         220.05544591
+     0.00001200      -75149.24467650         831.83995256         -85.69381797         -19.39421284
+     0.00001400       17412.26728800        -230.42745195         -84.78750605        -184.44489621
+     0.00001600      115480.21126350        -952.91141368         -83.74024527        -254.60297579
+     0.00001800      188259.22998000         590.17608290         -82.55443295        -258.51588475
+     0.00002000      212009.57662500        3845.90958964         -81.23547895        -201.73752699
+     0.00002200      179721.96976500        5899.47589006         -79.79027794         -63.40787886
+     0.00002400       98900.16009300        4279.46998290         -78.22207384         124.26696357
+     0.00002600       -2220.79417500        -104.14401258         -76.52588032         336.60454536
+     0.00002800      -90011.60591700       -3909.86256270         -74.69455570         356.26981781
+     0.00003000     -137133.80762700       -4788.99317502         -72.72531275         198.84495402
+     0.00003200     -133164.08762535       -3301.01366740         -70.62158367           8.31697208
+     0.00003400      -84350.83000350       -1403.16159163         -68.38850295         -56.74371545
+     0.00003600       -5905.70960400         -78.25817913         -66.04439500          18.20705271
+     0.00003800       72166.91716950        1135.56715521         -63.58639145          89.69932255
+     0.00004000      120505.51429200        2766.59296252         -61.02332288           7.12530570
+     0.00004200      114021.51919200        3620.20835160         -58.35161851        -226.91946783
+     0.00004400       49243.56428550        1864.88983572         -55.57114618        -478.78785643
+     0.00004600      -55557.34158750       -2090.84722338         -52.69410000        -615.02734999
+     0.00004800     -147217.76437650       -4421.29824187         -49.73405580        -593.86618618
+     0.00005000     -198300.11521500       -3386.87284209         -46.70469036        -455.78564162
+     0.00005200     -192130.49563500        -469.37379811         -43.61960647        -279.26540999
+     0.00005400     -131119.41096000        1268.58791117         -40.49219486        -129.46297215
+     0.00005600      -30325.18489485         476.93398323         -37.33374606         -38.70994611
+     0.00005800       75656.48544150       -1061.30425422         -34.15245877         -32.81832328
+     0.00006000      146410.57420500        -834.98588086         -30.95661661        -112.68532949
+     0.00006200      154533.14829000         862.10811813         -27.76062817        -209.98160347
+     0.00006400      102247.69060950        1554.68011169         -24.58254792        -222.45823938
+     0.00006600       16240.64970450         319.07926355         -21.43985136         -77.52748335
+     0.00006800      -64351.78993350       -1148.25167151         -18.34979444         150.13100453
+     0.00007000     -112082.10661935       -1258.58854242         -15.32954316         388.33926875
+     0.00007200     -119224.23239265        -304.96491060         -12.39596315         478.34792093
+     0.00007400      -82381.22600550         411.89892915          -9.56277546         365.52349202
+     0.00007600       -4786.62582450          39.57427761          -6.84009826         164.45536646
+     0.00007800       93291.24579900        -461.77296900          -4.19942429          46.40314537
+     0.00008000      168592.66270500         820.66748274          -1.64143933          56.87529179
+     0.00008200      185712.16779000        3370.67563342           0.82140500          86.93796554
+     0.00008400      154195.97020350        4763.50495633           3.16818819          36.57899653
+     0.00008600       63075.57527115        2462.32253430           5.39209560         -59.25580198
+     0.00008800        8220.18044505         342.86704241           7.50012190         -96.67053627
+     0.00009000      -39127.79252655       -1586.69979832           9.50320322         -51.91590947
+     0.00009200      -75160.38225660       -2725.86237646          11.40764252          12.14852125
+     0.00009400      -91725.42820080       -2752.77459999          13.21381024          46.03722897
+     0.00009600      -79914.56742300       -1884.11043862          14.92948464          71.63113822
+     0.00009800      -45095.51373600        -851.86132583          16.57879150         154.22708975
+     0.00010000      -14017.68385650        -233.73240573          18.18817508         297.93359459
+     0.00010200       -9179.10851145        -145.07126219          19.77382639         384.18705955
+     0.00010400      -24921.70569600        -362.01585846          21.35197643         299.36149265
+     0.00010600      -34947.44092650        -429.21542217          22.95315194         100.04281508
+     0.00010800      -25252.93753500        -253.15913551          24.61507174         -94.88386254
+     0.00011000        2475.19015500          22.70007201          26.36654762        -172.11459139
+     0.00011200       35222.93315850         372.80924371          28.22156283        -130.44753477
+     0.00011400       64497.75738300         923.77711421          30.19195988           0.84946559
+     0.00011600       84900.31497900        1691.49330817          32.30327803         152.96661078
+     0.00011800       90975.51849000        2412.35712776          34.61832038         250.48097149
+     0.00012000       77534.31040200        2545.73678188          37.17714167         252.21706474
+     0.00012200       44742.66858000        1674.16429547          40.01343067         171.04221469
+     0.00012400       19512.94726350         777.13140500          43.14629587          56.04393382
+     0.00012600      -36653.09358330       -1436.21101812          46.59846989         -26.86155891
+     0.00012800      -32854.20668700       -1201.74753470          50.39600331         -40.13377747
+     0.00013000      -21818.38497900        -753.35866591          54.55818681          -7.50287868
+     0.00013200       -2973.95105400         -99.92236918          59.09130865           4.44251935
+     0.00013400        8564.88182730         289.56830372          63.99700240         -34.78999920
+     0.00013600        1934.85723000          66.17677573          69.28874967         -91.56918241
+     0.00013800      -24497.09191800        -817.13946083          74.99494252        -123.72241529
+     0.00014000      -61646.19561450       -1857.22940676          81.14055026        -132.89858804
+     0.00014200     -101891.36043540       -2445.03687958          87.72554000        -155.00683647
+     0.00014400     -132974.69188650       -2020.12571316          94.72632160        -212.73380806
+     0.00014600     -137663.38560000        -694.65979328         102.11343515        -303.03427244
+     0.00014800     -101707.77133650         399.45884033         109.86826252        -358.25769139
+     0.00015000      -29564.63915700         261.60803247         117.98170165        -377.49069744
+     0.00015200       51251.58621300        -411.84112715         126.43906153        -370.25980842
+     0.00015400      113180.97832800        -211.80655002         135.20886135        -370.18806573
+     0.00015600      138567.47375250        1048.42865059         144.24815584        -378.03850570
+     0.00015800      127159.72719000        2228.83367262         153.50681670        -350.28522288
+     0.00016000       82819.23176700        2103.57181338         162.93055802        -236.12084910
+     0.00016200       17812.41872085         519.62486357         172.45987082         -39.62300894
+     0.00016400      -36119.00680350       -1028.87788255         182.04578703         165.67530387
+     0.00016600     -110519.23112100       -2540.67939713         191.65166966         290.61170437
+     0.00016800     -106921.60660530       -1586.40765558         201.20240370         307.48058498
+     0.00017000      -76446.40564200        -608.74088555         210.62157891         271.62818673
+     0.00017200      -23322.73389000         -98.48751533         219.84153297         271.64664462
+     0.00017400       29707.45251000         132.55950431         228.81209036         334.73930429
+     0.00017600       74300.37906600         621.24243204         237.48578959         407.50929217
+     0.00017800       98741.98990950        1466.14801470         245.79589327         425.12644069
+     0.00018000       93913.58523300        2072.72739658         253.65590701         373.98926679
+     0.00018200       59684.08905900        1660.92937662         260.99073544         290.53799094
+     0.00018400       15614.32887000         478.60229674         267.76055483         264.55674776
+     0.00018600      -11599.31914500        -357.28218104         273.94457599         316.00064189
+     0.00018800      -10596.93693600        -317.58912475         279.50299875         443.03461174
+     0.00019000        8761.45959900         261.97719041         284.36758829         522.35499452
+     0.00019200       27201.03162900         850.01206613         288.46962428         552.79203880
+     0.00019400       36952.05022500        1243.59320758         291.77115090         557.71641457
+     0.00019600       38399.36686650        1400.77162096         294.26533754         551.08843935
+     0.00019800       30865.52299050        1206.09019462         295.95010795         520.02631775
+     0.00020000       10694.24856900         434.54629645         296.80389411         446.71891701
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NEQGamma_outp.txt	Fri Sep 11 21:54:45 2020 +0000
@@ -0,0 +1,102 @@
+#x  force_integral  frict_coeff   wdiss   corrected_force_integral
+     0.00000000           0.00000000           0.00000000           0.00000000           0.00000000
+     0.00000200          -0.00392321        -309.80490686          -0.00000031          -0.00392290
+     0.00000400          -0.00600385       -1433.31122481          -0.00000205          -0.00600180
+     0.00000600          -0.00840497       -1302.42266399          -0.00000479          -0.00840018
+     0.00000800          -0.01081599        -696.00283593          -0.00000679          -0.01080921
+     0.00001000          -0.01276543          59.67135417          -0.00000742          -0.01275801
+     0.00001200          -0.01395301         200.26534006          -0.00000716          -0.01394585
+     0.00001400          -0.01428272        -211.00314767          -0.00000717          -0.01427554
+     0.00001600          -0.01390386        -299.86397145          -0.00000769          -0.01389617
+     0.00001800          -0.01311337         706.27695160          -0.00000728          -0.01310609
+     0.00002000          -0.01220919        2436.13821354          -0.00000414          -0.01220505
+     0.00002200          -0.01144642        3505.21213240           0.00000181          -0.01144822
+     0.00002400          -0.01105948        2809.74173435           0.00000812          -0.01106760
+     0.00002600          -0.01123787         993.11451262           0.00001192          -0.01124979
+     0.00002800          -0.01205259        -248.07012791           0.00001267          -0.01206525
+     0.00003000          -0.01340318        -195.60392001           0.00001222          -0.01341541
+     0.00003200          -0.01506203         141.25051892           0.00001217          -0.01507420
+     0.00003400          -0.01675665        -363.71528632           0.00001195          -0.01676860
+     0.00003600          -0.01826220       -1519.36792976           0.00001006          -0.01827227
+     0.00003800          -0.01947399       -1956.43454302           0.00000659          -0.01948058
+     0.00004000          -0.02036612        -865.57527338           0.00000377          -0.02036989
+     0.00004200          -0.02092478         626.10860652           0.00000353          -0.02092831
+     0.00004400          -0.02108110         565.05574074           0.00000472          -0.02108581
+     0.00004600          -0.02089789       -1403.86956218           0.00000388          -0.02090177
+     0.00004800          -0.02047142       -2830.86397506          -0.00000036          -0.02047107
+     0.00005000          -0.01987024       -2293.53919791          -0.00000548          -0.01986476
+     0.00005200          -0.01919238        -417.60570188          -0.00000819          -0.01918419
+     0.00005400          -0.01839938         834.36904591          -0.00000777          -0.01839160
+     0.00005600          -0.01743683         434.72799961          -0.00000650          -0.01743032
+     0.00005800          -0.01635230        -519.66723923          -0.00000659          -0.01634571
+     0.00006000          -0.01530848        -329.29698187          -0.00000744          -0.01530104
+     0.00006200          -0.01449254         858.01810556          -0.00000691          -0.01448563
+     0.00006400          -0.01404057        1441.72347492          -0.00000461          -0.01403596
+     0.00006600          -0.01404177         879.60901414          -0.00000229          -0.01403949
+     0.00006800          -0.01456203         334.25351485          -0.00000108          -0.01456096
+     0.00007000          -0.01559948         652.00817770          -0.00000009          -0.01559939
+     0.00007200          -0.01700283        1250.72698300           0.00000181          -0.01700464
+     0.00007400          -0.01850442        1051.23806218           0.00000412          -0.01850854
+     0.00007600          -0.01981895        -253.25084775           0.00000491          -0.01982387
+     0.00007800          -0.02071374       -1453.27137086           0.00000321          -0.02071694
+     0.00008000          -0.02104305        -880.42089139           0.00000087          -0.02104392
+     0.00008200          -0.02077116        1078.66842032           0.00000107          -0.02077223
+     0.00008400          -0.01997438        2679.13981866           0.00000483          -0.01997921
+     0.00008600          -0.01898980        1426.95656188           0.00000894          -0.01899874
+     0.00008800          -0.01814123         802.46409967           0.00001117          -0.01815240
+     0.00009000          -0.01764277         273.85567979           0.00001224          -0.01765501
+     0.00009200          -0.01769785          98.53732822           0.00001261          -0.01771046
+     0.00009400          -0.01829684         125.57269254           0.00001284          -0.01830967
+     0.00009600          -0.01933400         173.04677203           0.00001314          -0.01934713
+     0.00009800          -0.02061627          38.14199457           0.00001335          -0.02062962
+     0.00010000          -0.02175551        -405.56366316           0.00001298          -0.02176849
+     0.00010200          -0.02224141        -969.69926808           0.00001161          -0.02225302
+     0.00010400          -0.02170288       -1401.79910164           0.00000923          -0.02171211
+     0.00010600          -0.02011306       -1439.01003806           0.00000639          -0.02011945
+     0.00010800          -0.01776066       -1113.56692890           0.00000384          -0.01776450
+     0.00011000          -0.01509030        -682.72476001           0.00000204          -0.01509235
+     0.00011200          -0.01258934        -253.52957929           0.00000111          -0.01259045
+     0.00011400          -0.01068666         239.99423089           0.00000109          -0.01068776
+     0.00011600          -0.00962881         861.55125965           0.00000220          -0.00963100
+     0.00011800          -0.00937474        1593.45081266           0.00000465          -0.00937939
+     0.00012000          -0.00963019        2144.52398093           0.00000839          -0.00963857
+     0.00012200          -0.01000354        2216.16123424           0.00001275          -0.01001629
+     0.00012400          -0.01012789        2740.29495857           0.00001771          -0.01014560
+     0.00012600          -0.01002803         642.99155129           0.00002109          -0.01004912
+     0.00012800          -0.00980763         673.17973142           0.00002241          -0.00983004
+     0.00013000          -0.00958833        -276.05014319           0.00002280          -0.00961113
+     0.00013200          -0.00971501       -1331.11596207           0.00002120          -0.00973621
+     0.00013400          -0.01040330       -2042.60347448           0.00001782          -0.01042112
+     0.00013600          -0.01175235       -2339.54888278           0.00001344          -0.01176579
+     0.00013800          -0.01367748       -2263.02943488           0.00000884          -0.01368632
+     0.00014000          -0.01586775       -1978.10144773           0.00000460          -0.01587234
+     0.00014200          -0.01781525       -1395.88433631           0.00000122          -0.01781647
+     0.00014400          -0.01894530        -136.33782409          -0.00000031          -0.01894499
+     0.00014600          -0.01884929        1692.89613965           0.00000125          -0.01885054
+     0.00014800          -0.01750485        2974.81823090           0.00000591          -0.01751076
+     0.00015000          -0.01532342        2642.88373319           0.00001153          -0.01533495
+     0.00015200          -0.01295535         913.24280375           0.00001509          -0.01297044
+     0.00015400          -0.01100340        -927.03460327           0.00001507          -0.01101847
+     0.00015600          -0.00985920       -1689.34471443           0.00001246          -0.00987166
+     0.00015800          -0.00966688       -1332.07133205           0.00000944          -0.00967631
+     0.00016000          -0.01029419        -793.99131765           0.00000731          -0.01030150
+     0.00016200          -0.01132573        -941.55813718           0.00000557          -0.01133130
+     0.00016400          -0.01208447       -1038.93906805           0.00000359          -0.01208806
+     0.00016600          -0.01209668       -2451.04087672           0.00000010          -0.01209679
+     0.00016800          -0.01109858       -1619.20548854          -0.00000397          -0.01109462
+     0.00017000          -0.00915750       -1037.16157762          -0.00000662          -0.00915087
+     0.00017200          -0.00686287        -505.22323695          -0.00000817          -0.00685471
+     0.00017400          -0.00489099         169.23053990          -0.00000850          -0.00488249
+     0.00017600          -0.00385466        1119.27836540          -0.00000721          -0.00384744
+     0.00017800          -0.00413820        2035.34756564          -0.00000406          -0.00413414
+     0.00018000          -0.00577393        2281.35445610           0.00000026          -0.00577419
+     0.00018200          -0.00843098        1475.48961051           0.00000402          -0.00843500
+     0.00018400          -0.01147212         132.45287134           0.00000562          -0.01147774
+     0.00018600          -0.01409490        -616.86762340           0.00000514          -0.01410004
+     0.00018800          -0.01561112        -391.31151887           0.00000413          -0.01561525
+     0.00019000          -0.01567912         413.81613798           0.00000415          -0.01568328
+     0.00019200          -0.01440515        1254.39214820           0.00000582          -0.01441097
+     0.00019400          -0.01231202        1786.35191510           0.00000886          -0.01232088
+     0.00019600          -0.01014927        1765.17722675           0.00001241          -0.01016169
+     0.00019800          -0.00865789        1160.67458116           0.00001534          -0.00867323
+     0.00020000          -0.00832999          80.82726004           0.00001658          -0.00834657
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NEQGamma_outp1.txt	Fri Sep 11 21:54:45 2020 +0000
@@ -0,0 +1,102 @@
+#x  force_integral  frict_coeff   wdiss   corrected_force_integral
+     0.00000000           0.00000000           0.00000000           0.00000000           0.00000000
+     0.00000200          -0.00028893       -1345.26646099          -0.00000135          -0.00028759
+     0.00000400          -0.00232537       -1454.28761686          -0.00000414          -0.00232122
+     0.00000600          -0.00534240        -264.14035591          -0.00000586          -0.00533654
+     0.00000800          -0.00892032         570.71230720          -0.00000556          -0.00891476
+     0.00001000          -0.01233174         482.67878751          -0.00000450          -0.01232723
+     0.00001200          -0.01484120        -306.50010800          -0.00000433          -0.01483688
+     0.00001400          -0.01592271        -678.79838871          -0.00000531          -0.01591740
+     0.00001600          -0.01540730         129.24578885          -0.00000586          -0.01540143
+     0.00001800          -0.01350838        1433.88087902          -0.00000430          -0.01350408
+     0.00002000          -0.01074543        1769.49504443          -0.00000110          -0.01074434
+     0.00002200          -0.00782545         525.42519661           0.00000120          -0.00782665
+     0.00002400          -0.00551646       -1354.79390711           0.00000037          -0.00551683
+     0.00002600          -0.00443259       -2004.09700782          -0.00000299          -0.00442960
+     0.00002800          -0.00480792        -481.28911857          -0.00000547          -0.00480244
+     0.00003000          -0.00643049        2092.57404588          -0.00000386          -0.00642663
+     0.00003200          -0.00878093        3287.09518295           0.00000152          -0.00878245
+     0.00003400          -0.01123762        1810.83705441           0.00000661          -0.01124423
+     0.00003600          -0.01326588       -1271.21578790           0.00000715          -0.01327304
+     0.00003800          -0.01459317       -3241.15658461           0.00000264          -0.01459581
+     0.00004000          -0.01524085       -2483.33843193          -0.00000308          -0.01523777
+     0.00004200          -0.01546401          -1.82301038          -0.00000557          -0.01545845
+     0.00004400          -0.01558410        1555.33658588          -0.00000401          -0.01558009
+     0.00004600          -0.01603192         960.69346965          -0.00000150          -0.01603042
+     0.00004800          -0.01694582        -784.52267942          -0.00000132          -0.01694450
+     0.00005000          -0.01809375       -1447.42762641          -0.00000355          -0.01809019
+     0.00005200          -0.01916352        -598.12158006          -0.00000560          -0.01915792
+     0.00005400          -0.01967108         508.73630130          -0.00000569          -0.01966539
+     0.00005600          -0.01920233         634.81104146          -0.00000455          -0.01919778
+     0.00005800          -0.01764643         -33.15102509          -0.00000394          -0.01764248
+     0.00006000          -0.01531761        -485.10192035          -0.00000446          -0.01531314
+     0.00006200          -0.01285302        -375.61072392          -0.00000532          -0.01284769
+     0.00006400          -0.01095150         -90.31689620          -0.00000579          -0.01094571
+     0.00006600          -0.01011817         242.77363760          -0.00000564          -0.01011253
+     0.00006800          -0.01052398        1053.59838602          -0.00000434          -0.01051964
+     0.00007000          -0.01200084        2387.77239428          -0.00000090          -0.01199995
+     0.00007200          -0.01412820        3253.13344370           0.00000474          -0.01413295
+     0.00007400          -0.01634020        2389.26594789           0.00001038          -0.01635058
+     0.00007600          -0.01802042        -263.98184134           0.00001251          -0.01803293
+     0.00007800          -0.01864988       -2971.49817282           0.00000927          -0.01865915
+     0.00008000          -0.01803190       -3596.40029897           0.00000271          -0.01803460
+     0.00008200          -0.01641443       -2140.04635679          -0.00000303          -0.01641140
+     0.00008400          -0.01424356        -508.98011481          -0.00000568          -0.01423789
+     0.00008600          -0.01233851          31.90196581          -0.00000616          -0.01233236
+     0.00008800          -0.01108021         -37.54573797          -0.00000616          -0.01107405
+     0.00009000          -0.01041675         247.03284223          -0.00000595          -0.01041080
+     0.00009200          -0.01057237        1170.97275460          -0.00000453          -0.01056784
+     0.00009400          -0.01152362        2085.38263558          -0.00000128          -0.01152234
+     0.00009600          -0.01304294        2145.82898503           0.00000295          -0.01304590
+     0.00009800          -0.01473765        1210.68354946           0.00000631          -0.01474396
+     0.00010000          -0.01613022           1.81441699           0.00000752          -0.01613774
+     0.00010200          -0.01683142        -640.49023892           0.00000688          -0.01683830
+     0.00010400          -0.01665238        -678.97189161           0.00000556          -0.01665794
+     0.00010600          -0.01558814        -573.75725497           0.00000431          -0.01559245
+     0.00010800          -0.01375773        -559.18594489           0.00000318          -0.01376091
+     0.00011000          -0.01139273        -692.52179240           0.00000193          -0.01139466
+     0.00011200          -0.00886230        -846.60156885           0.00000039          -0.00886269
+     0.00011400          -0.00659599        -917.27323881          -0.00000138          -0.00659461
+     0.00011600          -0.00490657        -820.16700462          -0.00000311          -0.00490346
+     0.00011800          -0.00384287        -521.85476379          -0.00000446          -0.00383842
+     0.00012000          -0.00322160        -167.23087237          -0.00000514          -0.00321646
+     0.00012200          -0.00279559         200.58807967          -0.00000511          -0.00279048
+     0.00012400          -0.00221567         837.18288805          -0.00000407          -0.00221159
+     0.00012600          -0.00179223        1166.54633476          -0.00000207          -0.00179016
+     0.00012800          -0.00161866        1270.03948501           0.00000037          -0.00161903
+     0.00013000          -0.00151181         421.57722256           0.00000206          -0.00151387
+     0.00013200          -0.00185055        -804.54137008           0.00000168          -0.00185223
+     0.00013400          -0.00284118       -1460.38288014          -0.00000059          -0.00284059
+     0.00013600          -0.00463146       -1240.39245202          -0.00000329          -0.00462817
+     0.00013800          -0.00718450        -559.95458905          -0.00000509          -0.00717941
+     0.00014000          -0.01016260         -51.91954230          -0.00000570          -0.01015689
+     0.00014200          -0.01298551         523.41469312          -0.00000523          -0.01298028
+     0.00014400          -0.01501735        1927.17849885          -0.00000278          -0.01501457
+     0.00014600          -0.01576224        3986.15244966           0.00000313          -0.01576537
+     0.00014800          -0.01501718        5089.68547076           0.00001221          -0.01502939
+     0.00015000          -0.01296828        3745.69661691           0.00002104          -0.01298932
+     0.00015200          -0.01017811         217.77219521           0.00002501          -0.01020312
+     0.00015400          -0.00739771       -3487.48685363           0.00002174          -0.00741945
+     0.00015600          -0.00530829       -5061.01775777           0.00001319          -0.00532148
+     0.00015800          -0.00432459       -4116.54923544           0.00000401          -0.00432860
+     0.00016000          -0.00449294       -2092.85670093          -0.00000220          -0.00449074
+     0.00016200          -0.00550412        -649.87005150          -0.00000494          -0.00549918
+     0.00016400          -0.00660743          -5.91086837          -0.00000560          -0.00660183
+     0.00016600          -0.00753781          65.54549512          -0.00000554          -0.00753227
+     0.00016800          -0.00787258          94.68015637          -0.00000538          -0.00786720
+     0.00017000          -0.00715284        -179.12143808          -0.00000546          -0.00714738
+     0.00017200          -0.00581344        -272.82554896          -0.00000591          -0.00580753
+     0.00017400          -0.00439586         355.10351308          -0.00000583          -0.00439003
+     0.00017600          -0.00348190        1657.54592740          -0.00000382          -0.00347808
+     0.00017800          -0.00349891        2884.74159668           0.00000072          -0.00349964
+     0.00018000          -0.00462675        3023.25287064           0.00000663          -0.00463339
+     0.00018200          -0.00676588        1754.81618622           0.00001141          -0.00677729
+     0.00018400          -0.00947283         -54.45952336           0.00001311          -0.00948594
+     0.00018600          -0.01198297        -944.02511479           0.00001211          -0.01199508
+     0.00018800          -0.01351134        -537.66663608           0.00001063          -0.01352197
+     0.00019000          -0.01359850         619.79872886           0.00001071          -0.01360921
+     0.00019200          -0.01230380        1830.14069868           0.00001316          -0.01231696
+     0.00019400          -0.01014874        2571.36327134           0.00001756          -0.01016630
+     0.00019600          -0.00786581        2431.86699351           0.00002257          -0.00788837
+     0.00019800          -0.00618981        1426.36740716           0.00002643          -0.00621624
+     0.00020000          -0.00567906        -123.79373740           0.00002773          -0.00570679
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NEQGamma_outp2.txt	Fri Sep 11 21:54:45 2020 +0000
@@ -0,0 +1,102 @@
+#x  force_integral  frict_coeff   wdiss   corrected_force_integral
+     0.00000000           0.00000000           0.00000000           0.00000000           0.00000000
+     0.00000200          -0.00330406        -133.28849699          -0.00000013          -0.00330393
+     0.00000400          -0.00636445       -2381.86180009          -0.00000265          -0.00636180
+     0.00000600          -0.00965354       -2484.15267240          -0.00000751          -0.00964603
+     0.00000800          -0.01252890       -1272.80096612          -0.00001127          -0.01251763
+     0.00001000          -0.01442164         423.68679663          -0.00001212          -0.01440951
+     0.00001200          -0.01503189         831.83995256          -0.00001086          -0.01502103
+     0.00001400          -0.01441631        -230.42745195          -0.00001026          -0.01440604
+     0.00001600          -0.01302548        -952.91141368          -0.00001145          -0.01301403
+     0.00001800          -0.01151471         590.17608290          -0.00001181          -0.01150290
+     0.00002000          -0.01045748        3845.90958964          -0.00000737          -0.01045010
+     0.00002200          -0.01022110        5899.47589006           0.00000237          -0.01022347
+     0.00002400          -0.01098400        4279.46998290           0.00001255          -0.01099655
+     0.00002600          -0.01275202        -104.14401258           0.00001673          -0.01276875
+     0.00002800          -0.01533740       -3909.86256270           0.00001271          -0.01535011
+     0.00003000          -0.01834052       -4788.99317502           0.00000401          -0.01834454
+     0.00003200          -0.02122997       -3301.01366740          -0.00000408          -0.02122589
+     0.00003400          -0.02350381       -1403.16159163          -0.00000878          -0.02349503
+     0.00003600          -0.02483672         -78.25817913          -0.00001026          -0.02482646
+     0.00003800          -0.02517675        1135.56715521          -0.00000921          -0.02516755
+     0.00004000          -0.02469464        2766.59296252          -0.00000530          -0.02468934
+     0.00004200          -0.02365645        3620.20835160           0.00000108          -0.02365753
+     0.00004400          -0.02230644        1864.88983572           0.00000657          -0.02231301
+     0.00004600          -0.02092224       -2090.84722338           0.00000634          -0.02092858
+     0.00004800          -0.01977588       -4421.29824187          -0.00000017          -0.01977571
+     0.00005000          -0.01901760       -3386.87284209          -0.00000798          -0.01900962
+     0.00005200          -0.01861994        -469.37379811          -0.00001183          -0.01860811
+     0.00005400          -0.01835163        1268.58791117          -0.00001103          -0.01834059
+     0.00005600          -0.01796265         476.93398323          -0.00000929          -0.01795336
+     0.00005800          -0.01738252       -1061.30425422          -0.00000987          -0.01737265
+     0.00006000          -0.01676130        -834.98588086          -0.00001177          -0.01674953
+     0.00006200          -0.01633255         862.10811813          -0.00001174          -0.01632081
+     0.00006400          -0.01629663        1554.68011169          -0.00000933          -0.01628730
+     0.00006600          -0.01682112         319.07926355          -0.00000745          -0.01681367
+     0.00006800          -0.01803550       -1148.25167151          -0.00000828          -0.01802722
+     0.00007000          -0.01990021       -1258.58854242          -0.00001069          -0.01988953
+     0.00007200          -0.02209227        -304.96491060          -0.00001225          -0.02208002
+     0.00007400          -0.02412258         411.89892915          -0.00001214          -0.02411044
+     0.00007600          -0.02554865          39.57427761          -0.00001169          -0.02553696
+     0.00007800          -0.02611824        -461.77296900          -0.00001212          -0.02610613
+     0.00008000          -0.02580973         820.66748274          -0.00001176          -0.02579797
+     0.00008200          -0.02480289        3370.67563342          -0.00000756          -0.02479533
+     0.00008400          -0.02346738        4763.50495633           0.00000057          -0.02346795
+     0.00008600          -0.02222273        2462.32253430           0.00000780          -0.02223053
+     0.00008800          -0.02150421         342.86704241           0.00001060          -0.02151481
+     0.00009000          -0.02163462       -1586.69979832           0.00000936          -0.02164398
+     0.00009200          -0.02259376       -2725.86237646           0.00000504          -0.02259881
+     0.00009400          -0.02410201       -2752.77459999          -0.00000043          -0.02410158
+     0.00009600          -0.02583460       -1884.11043862          -0.00000507          -0.02582953
+     0.00009800          -0.02750085        -851.86132583          -0.00000781          -0.02749304
+     0.00010000          -0.02870505        -233.73240573          -0.00000889          -0.02869616
+     0.00010200          -0.02898468        -145.07126219          -0.00000927          -0.02897541
+     0.00010400          -0.02805692        -362.01585846          -0.00000978          -0.02804714
+     0.00010600          -0.02599487        -429.21542217          -0.00001057          -0.02598430
+     0.00010800          -0.02318061        -253.15913551          -0.00001125          -0.02316936
+     0.00011000          -0.02011980          22.70007201          -0.00001148          -0.02010832
+     0.00011200          -0.01731324         372.80924371          -0.00001109          -0.01730216
+     0.00011400          -0.01517354         923.77711421          -0.00000979          -0.01516375
+     0.00011600          -0.01393412        1691.49330817          -0.00000718          -0.01392695
+     0.00011800          -0.01359860        2412.35712776          -0.00000307          -0.01359553
+     0.00012000          -0.01397801        2545.73678188           0.00000189          -0.01397989
+     0.00012200          -0.01476766        1674.16429547           0.00000611          -0.01477377
+     0.00012400          -0.01567924         777.13140500           0.00000856          -0.01568779
+     0.00012600          -0.01639225       -1436.21101812           0.00000790          -0.01640015
+     0.00012800          -0.01675034       -1201.74753470           0.00000526          -0.01675560
+     0.00013000          -0.01683481        -753.35866591           0.00000331          -0.01683811
+     0.00013200          -0.01677711         -99.92236918           0.00000245          -0.01677956
+     0.00013400          -0.01680665         289.56830372           0.00000264          -0.01680929
+     0.00013600          -0.01717171          66.17677573           0.00000300          -0.01717471
+     0.00013800          -0.01805922        -817.13946083           0.00000225          -0.01806146
+     0.00014000          -0.01950682       -1857.22940676          -0.00000043          -0.01950640
+     0.00014200          -0.02128489       -2445.03687958          -0.00000473          -0.02128016
+     0.00014400          -0.02288252       -2020.12571316          -0.00000920          -0.02287333
+     0.00014600          -0.02372178        -694.65979328          -0.00001191          -0.02370987
+     0.00014800          -0.02349327         399.45884033          -0.00001221          -0.02348107
+     0.00015000          -0.02231618         261.60803247          -0.00001154          -0.02230464
+     0.00015200          -0.02058259        -411.84112715          -0.00001169          -0.02057090
+     0.00015400          -0.01869749        -211.80655002          -0.00001232          -0.01868517
+     0.00015600          -0.01700933        1048.42865059          -0.00001148          -0.01699785
+     0.00015800          -0.01583020        2228.83367262          -0.00000820          -0.01582200
+     0.00016000          -0.01534495        2103.57181338          -0.00000387          -0.01534108
+     0.00016200          -0.01544411         519.62486357          -0.00000125          -0.01544286
+     0.00016400          -0.01569072       -1028.87788255          -0.00000176          -0.01568896
+     0.00016600          -0.01528460       -2540.67939713          -0.00000533          -0.01527927
+     0.00016800          -0.01372341       -1586.40765558          -0.00000945          -0.01371395
+     0.00017000          -0.01111279        -608.74088555          -0.00001165          -0.01110114
+     0.00017200          -0.00787247         -98.48751533          -0.00001236          -0.00786012
+     0.00017400          -0.00473024         132.55950431          -0.00001232          -0.00471792
+     0.00017600          -0.00244342         621.24243204          -0.00001157          -0.00243186
+     0.00017800          -0.00158672        1466.14801470          -0.00000948          -0.00157723
+     0.00018000          -0.00237524        2072.72739658          -0.00000594          -0.00236930
+     0.00018200          -0.00458287        1660.92937662          -0.00000221          -0.00458066
+     0.00018400          -0.00756423         478.60229674          -0.00000007          -0.00756416
+     0.00018600          -0.01037347        -357.28218104           0.00000005          -0.01037352
+     0.00018800          -0.01208003        -317.58912475          -0.00000062          -0.01207941
+     0.00019000          -0.01212748         261.97719041          -0.00000068          -0.01212680
+     0.00019200          -0.01054721         850.01206613           0.00000043          -0.01054764
+     0.00019400          -0.00795757        1243.59320758           0.00000253          -0.00796010
+     0.00019600          -0.00530655        1400.77162096           0.00000517          -0.00531172
+     0.00019800          -0.00351460        1206.09019462           0.00000778          -0.00352238
+     0.00020000          -0.00315052         434.54629645           0.00000942          -0.00315994
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Z.tabular	Fri Sep 11 21:54:45 2020 +0000
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.000000000000000000e+00 1.518774317977597654e+00 2.000000000000000000e+00
+1.000000000000000000e+00 4.000000000000000000e+00 1.667784261923495492e+00 3.000000000000000000e+00
+2.000000000000000000e+00 5.000000000000000000e+00 2.332608798402487249e+00 4.000000000000000000e+00
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/clusters.json	Fri Sep 11 21:54:45 2020 +0000
@@ -0,0 +1,7 @@
+{
+    "1": [
+        0,
+        1,
+        3
+    ]
+}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/contacts.dat	Fri Sep 11 21:54:45 2020 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/contacts2.dat	Fri Sep 11 21:54:45 2020 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cov.dat	Fri Sep 11 21:54:45 2020 +0000
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Binary file test-data/dendrogram.png has changed
Binary file test-data/heatmap.png has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
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