# HG changeset patch
# User chemteam
# Date 1605296308 0
# Node ID afcb925def69057f659e636ebd58789606dcc40d
# Parent 4f3222cb5cf68e041e9a158dc86c3e7da666adea
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
diff -r 4f3222cb5cf6 -r afcb925def69 NEQGamma.py
--- 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,
diff -r 4f3222cb5cf6 -r afcb925def69 NEQGamma.xml
--- 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 @@
for calculating friction and free energy profiles from TMD ensembles
1.5.2
- 0
+ 1
scipy
numpy
pandas
+ python
-
+
json
-
+
json
diff -r 4f3222cb5cf6 -r afcb925def69 get_clusters.py
--- 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.')
diff -r 4f3222cb5cf6 -r afcb925def69 rmsd_clustering.py
--- 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')
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_ofrict.txt
--- 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
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_ofrict1.txt
--- 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
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_ofrict2.txt
--- 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
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_outp.txt
--- 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
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_outp1.txt
--- 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
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/NEQGamma_outp2.txt
--- 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
+ 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
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/Z_unnormalized.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Z_unnormalized.tabular Fri Nov 13 19:38:28 2020 +0000
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.000000000000000000e+00 8.761668242631918346e+00 2.000000000000000000e+00
+1.000000000000000000e+00 4.000000000000000000e+00 1.116412772784951635e+01 3.000000000000000000e+00
+2.000000000000000000e+00 5.000000000000000000e+00 2.026377536093507459e+01 4.000000000000000000e+00
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/dendrogram.png
Binary file test-data/dendrogram.png has changed
diff -r 4f3222cb5cf6 -r afcb925def69 test-data/outp_mat_unnormalized.tabular
--- /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
@@ -0,0 +1,4 @@
+0.000000000000000000e+00 7.123193721785784582e+00 1.056716788635073279e+01 5.633615031230799097e+00
+7.123193721785784582e+00 0.000000000000000000e+00 1.394755423127246097e+01 8.018392965386897941e+00
+1.056716788635073279e+01 1.394755423127246097e+01 0.000000000000000000e+00 1.410131729858296978e+01
+5.633615031230799097e+00 8.018392965386897941e+00 1.410131729858296978e+01 0.000000000000000000e+00