From e4b89fef21d3afb9ac5dcb20a125035de19f325d Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Tue, 16 Dec 2014 19:11:24 +0100 Subject: [PATCH] Added regtest on DRMSD I suspect a problem in v2.1 with DRMSD cutoff. This test is working properly in v2.0 --- regtest/basic/rt34/drmsdx.reference | 6 ++++++ regtest/basic/rt34/plumed.dat | 4 ++++ 2 files changed, 10 insertions(+) create mode 100644 regtest/basic/rt34/drmsdx.reference diff --git a/regtest/basic/rt34/drmsdx.reference b/regtest/basic/rt34/drmsdx.reference new file mode 100644 index 000000000..638a8ce94 --- /dev/null +++ b/regtest/basic/rt34/drmsdx.reference @@ -0,0 +1,6 @@ +#! FIELDS time drmsdx1 drmsdx2 + 0.000000 1.121735 1.666023 + 0.050000 1.141275 1.646233 + 0.100000 1.120122 1.627603 + 0.150000 1.101672 1.626133 + 0.200000 1.077282 1.633305 diff --git a/regtest/basic/rt34/plumed.dat b/regtest/basic/rt34/plumed.dat index a806f2397..5b2e68405 100644 --- a/regtest/basic/rt34/plumed.dat +++ b/regtest/basic/rt34/plumed.dat @@ -4,6 +4,10 @@ drmsdn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NUMERI drmsdnopbc: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC drmsdnopbcn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC NUMERICAL_DERIVATIVES +# additional check with short cutoff +drmsdx1: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=0.1 +drmsdx2: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=0.2 +PRINT ARG=drmsdx1,drmsdx2 FILE=drmsdx PRINT ... STRIDE=10 -- GitLab