Mercurial > repos > agpetit > calculate_diameter

diff test-data/PIP2.1_test_traj_3.tabular @ 2:c574ada16e76 draft

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"planemo upload for repository https://github.com/mesocentre-clermont-auvergne/aubi_piaf commit 48a10de1b21f94ab8019d9d0e4a43e0bd9d0c31e-dirty"
author agpetit
date Wed, 25 May 2022 09:42:17 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/PIP2.1_test_traj_3.tabular	Wed May 25 09:42:17 2022 +0000
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+Time (ps)	AQP1,P1,HLAT-RSFG (Angstroms)	AQP1,P2,HLAT-RSFG (Angstroms)	AQP1,P3,HLAT-RSFG (Angstroms)	AQP1,P4,HLAT-RSFG (Angstroms)	AQP2,P1,HLAT-RSFG (Angstroms)	AQP2,P2,HLAT-RSFG (Angstroms)	AQP2,P3,HLAT-RSFG (Angstroms)	AQP2,P4,HLAT-RSFG (Angstroms)
+Mean	13.563	12.911	13.158	13.416	13.148	13.083	13.498	13.451
+Std	0.252	0.253	0.372	0.081	0.551	0.324	0.222	0.165
+60.0	13.618790626525879	13.018404006958008	12.811575889587402	13.301225662231445	12.109633445739746	12.846515655517578	13.861187934875488	13.744926452636719
+70.0	13.661763191223145	12.746076583862305	13.560006141662598	13.544204711914062	13.41203498840332	13.181901931762695	13.379557609558105	13.279899597167969
+80.0	13.943700790405273	13.358064651489258	12.832847595214844	13.416825294494629	13.551321029663086	13.333117485046387	13.339651107788086	13.309863090515137
+90.0	13.204079627990723	12.662531852722168	13.659078598022461	13.447236061096191	13.070229530334473	13.468667030334473	13.645709991455078	13.437175750732422
+100.0	13.384292602539062	12.76912784576416	12.92572021484375	13.37130069732666	13.59439468383789	12.585389137268066	13.26440143585205	13.485139846801758