From 5ffd202f88f3ea1f700ed330bb40de192fffb3e3 Mon Sep 17 00:00:00 2001 From: Anatoly Titov Date: Tue, 15 Jan 2019 14:32:01 +0300 Subject: [PATCH] minor fixes --- src/spacetimecorr.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/spacetimecorr.cpp b/src/spacetimecorr.cpp index 7701a91..b42f0f4 100644 --- a/src/spacetimecorr.cpp +++ b/src/spacetimecorr.cpp @@ -470,7 +470,8 @@ SpaceTimeCorr::initAfterFirstFrame(const TrajectoryAnalysisSettings &setti // -s '/home/toluk/Develop/samples/reca_rd/reca_rd.mono.tpr' -f '/home/toluk/Develop/samples/reca_rd/reca_rd.mono.xtc' -n '/home/toluk/Develop/samples/reca_rd/testCa.ndx' -sf '/home/toluk/Develop/samples/reca_rd/SelListCa' -tau 9000 -crl 0.60 -ef_rad 1 // -s '/home/toluk/Develop/samples/CubeTermal/CUBETermalTest1.pdb' -f '/home/toluk/Develop/samples/CubeTermal/CUBETermalTest.pdb' -n '/home/toluk/Develop/samples/CubeTermal/testCa.ndx' -sf '/home/toluk/Develop/samples/CubeTermal/SelListCa' -tau 900 -crl 0.20 -ef_rad 1 - +// cube.000.000.10k.10.3.1stfrm +// -s '/home/toluk/Develop/samples/JustCube/cube.000.000.10k.10.3.1stfrm.pdb' -f '/home/toluk/Develop/samples/JustCube/cube.000.000.10k.10.3.pdb' -n '/home/toluk/Develop/samples/JustCube/system.ndx' -sf '/home/toluk/Develop/samples/JustCube/SLsystem' -tau 1000 -crl 0.20 -ef_rad 9000 -out_put OLA void SpaceTimeCorr::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, TrajectoryAnalysisModuleData *pdata) -- 2.22.0