From 72d14db4ea52e354ac69f3e7481364b5d008facd Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com> Date: Thu, 28 Sep 2017 09:48:50 +0200 Subject: [PATCH] selector/select regtest --- regtest/isdb/rt-sel/COLVAR.reference | 5 +++++ regtest/isdb/rt-sel/Makefile | 1 + regtest/isdb/rt-sel/config | 3 +++ regtest/isdb/rt-sel/plumed.dat | 13 +++++++++++++ regtest/isdb/rt-sel/traj.xyz | 24 ++++++++++++++++++++++++ 5 files changed, 46 insertions(+) create mode 100644 regtest/isdb/rt-sel/COLVAR.reference create mode 100644 regtest/isdb/rt-sel/Makefile create mode 100644 regtest/isdb/rt-sel/config create mode 100644 regtest/isdb/rt-sel/plumed.dat create mode 100644 regtest/isdb/rt-sel/traj.xyz diff --git a/regtest/isdb/rt-sel/COLVAR.reference b/regtest/isdb/rt-sel/COLVAR.reference new file mode 100644 index 000000000..b153368a8 --- /dev/null +++ b/regtest/isdb/rt-sel/COLVAR.reference @@ -0,0 +1,5 @@ +#! FIELDS time r1.bias r2.bias sr1 sr2 + 0.000000 12.500000 25.000000 12.500000 25.000000 + 1.000000 12.500000 25.000000 12.500000 25.000000 + 2.000000 12.500000 25.000000 12.500000 25.000000 + 3.000000 12.500000 25.000000 12.500000 25.000000 diff --git a/regtest/isdb/rt-sel/Makefile b/regtest/isdb/rt-sel/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/isdb/rt-sel/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/isdb/rt-sel/config b/regtest/isdb/rt-sel/config new file mode 100644 index 000000000..c6115c040 --- /dev/null +++ b/regtest/isdb/rt-sel/config @@ -0,0 +1,3 @@ +mpiprocs=1 +type=driver +arg="--plumed plumed.dat --ixyz traj.xyz" diff --git a/regtest/isdb/rt-sel/plumed.dat b/regtest/isdb/rt-sel/plumed.dat new file mode 100644 index 000000000..fd263ceb7 --- /dev/null +++ b/regtest/isdb/rt-sel/plumed.dat @@ -0,0 +1,13 @@ +d1: DISTANCE ATOMS=1,2 +d2: DISTANCE ATOMS=2,4 + +r1: RESTRAINT ARG=d1 AT=0.0 KAPPA=1.0 +r2: RESTRAINT ARG=d2 AT=0.0 KAPPA=1.0 + +SELECTOR NAME=s1 VALUE=0 +SELECTOR NAME=s2 VALUE=1 + +sr1: SELECT ARG=r1.bias,r2.bias SELECTOR=s1 +sr2: SELECT ARG=r1.bias,r2.bias SELECTOR=s2 + +PRINT ARG=r1.bias,r2.bias,sr1,sr2 FILE=COLVAR STRIDE=1 diff --git a/regtest/isdb/rt-sel/traj.xyz b/regtest/isdb/rt-sel/traj.xyz new file mode 100644 index 000000000..c0e66cf2b --- /dev/null +++ b/regtest/isdb/rt-sel/traj.xyz @@ -0,0 +1,24 @@ +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X 5 5 0 +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X 0 5 5 +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X -5 5 0 +4 +100 100 100 +X 5 0 0 +X 0 0 0 +X 0 5 0 +X 0 5 -5 -- GitLab