changeset 1:afcb925def69 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:38:28 +0000 (2020-11-13)
parents 4f3222cb5cf6
children
files NEQGamma.py NEQGamma.xml get_clusters.py rmsd_clustering.py 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_unnormalized.tabular test-data/dendrogram.png test-data/outp_mat_unnormalized.tabular
diffstat 13 files changed, 634 insertions(+), 624 deletions(-) [+]
line wrap: on
line diff
--- a/NEQGamma.py	Fri Sep 11 21:54:45 2020 +0000
+++ b/NEQGamma.py	Fri Nov 13 19:38:28 2020 +0000
@@ -129,17 +129,18 @@
     dist = open(output, "w")
     frict = open(output_frict, "w")
 
-    dist.write(
-        "#x  force_integral  frict_coeff   wdiss   corrected_force_integral\n")
+    dist.write('\t'.join(('#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(
+        dist.write("{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\t{:.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""")
+    frict.write('\t'.join(('#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(
+        frict.write("{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\t{:.8f}\n".format(
                 x[i], autocorr_set[i], av_intcorr[i], blurred[i], runn_av[i]))
 
     dist.close()
@@ -149,7 +150,7 @@
 
 
 def main():
-    parser = argparse.ArgumentParser(description="""dcTMD friciton correction
+    parser = argparse.ArgumentParser(description="""dcTMD friction 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,
--- a/NEQGamma.xml	Fri Sep 11 21:54:45 2020 +0000
+++ b/NEQGamma.xml	Fri Nov 13 19:38:28 2020 +0000
@@ -2,12 +2,13 @@
     <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>
+        <token name="@VERSION_SUFFIX@">1</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>
+        <requirement type="package" version="3.8">python</requirement>
     </requirements>
     <command><![CDATA[
         #for t in $xvgs:
@@ -37,11 +38,11 @@
     </inputs>
     <outputs>
         <collection name="outp_col" type="list" label="Free energy data">
-            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_outp\.txt$" ext="txt"/>
+            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_outp\.txt$" ext="tabular"/>
             <filter>json</filter>
         </collection>
         <collection name="outp_frict_col" type="list" label="Friction data">
-            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_ofrict\.txt$" ext="txt"/>
+            <discover_datasets pattern="(?P&lt;designation&gt;^cluster\d+)_ofrict\.txt$" ext="tabular"/>
             <filter>json</filter>
         </collection>
         <data name="outp" from_work_dir="outp.txt" format="tabular" label="Free energy data">
--- a/get_clusters.py	Fri Sep 11 21:54:45 2020 +0000
+++ b/get_clusters.py	Fri Nov 13 19:38:28 2020 +0000
@@ -23,7 +23,7 @@
     parser = argparse.ArgumentParser()
     parser.add_argument('--Z', required=True,
                         help='File for cluster linkage array.')
-    parser.add_argument('--threshold', type=int, required=True,
+    parser.add_argument('--threshold', type=float, required=True,
                         help='Distance cutoff.')
     parser.add_argument('--min-members', type=int, required=True,
                         help='Minimum number of members of the cluster.')
--- a/rmsd_clustering.py	Fri Sep 11 21:54:45 2020 +0000
+++ b/rmsd_clustering.py	Fri Nov 13 19:38:28 2020 +0000
@@ -48,7 +48,8 @@
 
 
 def plot_dendrogram(Z, output):
-    plt.figure(figsize=(25, 10))
+    # figure width scales with number of leaves
+    plt.figure(figsize=(0.25 * Z.shape[0], 10))
     plt.title('Hierarchical Clustering Dendrogram')
     plt.xlabel('Trajectory index')
     plt.ylabel('distance')
--- a/test-data/NEQGamma_ofrict.txt	Fri Sep 11 21:54:45 2020 +0000
+++ b/test-data/NEQGamma_ofrict.txt	Fri Nov 13 19:38:28 2020 +0000
@@ -1,102 +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
+#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
--- a/test-data/NEQGamma_ofrict1.txt	Fri Sep 11 21:54:45 2020 +0000
+++ b/test-data/NEQGamma_ofrict1.txt	Fri Nov 13 19:38:28 2020 +0000
@@ -1,102 +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
+#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
--- a/test-data/NEQGamma_ofrict2.txt	Fri Sep 11 21:54:45 2020 +0000
+++ b/test-data/NEQGamma_ofrict2.txt	Fri Nov 13 19:38:28 2020 +0000
@@ -1,102 +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
+#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
--- a/test-data/NEQGamma_outp.txt	Fri Sep 11 21:54:45 2020 +0000
+++ b/test-data/NEQGamma_outp.txt	Fri Nov 13 19:38:28 2020 +0000
@@ -1,102 +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
+#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
--- a/test-data/NEQGamma_outp1.txt	Fri Sep 11 21:54:45 2020 +0000
+++ b/test-data/NEQGamma_outp1.txt	Fri Nov 13 19:38:28 2020 +0000
@@ -1,102 +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
+#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
--- a/test-data/NEQGamma_outp2.txt	Fri Sep 11 21:54:45 2020 +0000
+++ b/test-data/NEQGamma_outp2.txt	Fri Nov 13 19:38:28 2020 +0000
@@ -1,102 +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
+#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
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+     0.00019000	         -0.01212748	        261.97719041	         -0.00000068	         -0.01212680
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+     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_unnormalized.tabular	Fri Nov 13 19:38:28 2020 +0000
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Binary file test-data/dendrogram.png has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/outp_mat_unnormalized.tabular	Fri Nov 13 19:38:28 2020 +0000
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