From d35062bb820ca686621bf1a63ad94fdebe47fc8c Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Fri, 4 Nov 2016 14:54:58 +0100 Subject: [PATCH] Added regtest for torsion with special angles --- regtest/basic/rt-torsion/COLVAR.reference | 7 ++ regtest/basic/rt-torsion/Makefile | 1 + regtest/basic/rt-torsion/config | 3 + regtest/basic/rt-torsion/der.reference | 109 ++++++++++++++++++++++ regtest/basic/rt-torsion/plumed.dat | 7 ++ regtest/basic/rt-torsion/traj.xyz | 24 +++++ 6 files changed, 151 insertions(+) create mode 100644 regtest/basic/rt-torsion/COLVAR.reference create mode 100644 regtest/basic/rt-torsion/Makefile create mode 100644 regtest/basic/rt-torsion/config create mode 100644 regtest/basic/rt-torsion/der.reference create mode 100644 regtest/basic/rt-torsion/plumed.dat create mode 100644 regtest/basic/rt-torsion/traj.xyz diff --git a/regtest/basic/rt-torsion/COLVAR.reference b/regtest/basic/rt-torsion/COLVAR.reference new file mode 100644 index 000000000..4a6660329 --- /dev/null +++ b/regtest/basic/rt-torsion/COLVAR.reference @@ -0,0 +1,7 @@ +#! FIELDS time t +#! SET min_t -pi +#! SET max_t pi + 0.000000 0.000000 + 1.000000 -1.570796 + 2.000000 -3.141593 + 3.000000 1.570796 diff --git a/regtest/basic/rt-torsion/Makefile b/regtest/basic/rt-torsion/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/basic/rt-torsion/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-torsion/config b/regtest/basic/rt-torsion/config new file mode 100644 index 000000000..726743cdc --- /dev/null +++ b/regtest/basic/rt-torsion/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz traj.xyz" diff --git a/regtest/basic/rt-torsion/der.reference b/regtest/basic/rt-torsion/der.reference new file mode 100644 index 000000000..e2efe48ff --- /dev/null +++ b/regtest/basic/rt-torsion/der.reference @@ -0,0 +1,109 @@ +#! FIELDS time parameter t + 0.000000 0 0.0000 + 0.000000 1 0.0000 + 0.000000 2 0.2000 + 0.000000 3 0.0000 + 0.000000 4 0.0000 + 0.000000 5 -0.2000 + 0.000000 6 0.0000 + 0.000000 7 0.0000 + 0.000000 8 0.0000 + 0.000000 9 0.0000 + 0.000000 10 0.0000 + 0.000000 11 0.0000 + 0.000000 12 0.0000 + 0.000000 13 0.0000 + 0.000000 14 0.2000 + 0.000000 15 0.0000 + 0.000000 16 0.0000 + 0.000000 17 -0.2000 + 0.000000 18 0.0000 + 0.000000 19 0.0000 + 0.000000 20 0.0000 + 0.000000 21 0.0000 + 0.000000 22 0.0000 + 0.000000 23 0.0000 + 0.000000 24 0.0000 + 0.000000 25 0.0000 + 0.000000 26 0.0000 + 1.000000 0 0.0000 + 1.000000 1 0.0000 + 1.000000 2 0.2000 + 1.000000 3 0.0000 + 1.000000 4 0.0000 + 1.000000 5 -0.2000 + 1.000000 6 0.0000 + 1.000000 7 0.0000 + 1.000000 8 0.0000 + 1.000000 9 0.0000 + 1.000000 10 0.0000 + 1.000000 11 0.0000 + 1.000000 12 -0.2000 + 1.000000 13 0.0000 + 1.000000 14 0.0000 + 1.000000 15 0.2000 + 1.000000 16 0.0000 + 1.000000 17 0.0000 + 1.000000 18 0.0000 + 1.000000 19 0.0000 + 1.000000 20 -1.0000 + 1.000000 21 0.0000 + 1.000000 22 0.0000 + 1.000000 23 0.0000 + 1.000000 24 -1.0000 + 1.000000 25 0.0000 + 1.000000 26 0.0000 + 2.000000 0 0.0000 + 2.000000 1 0.0000 + 2.000000 2 0.2000 + 2.000000 3 0.0000 + 2.000000 4 0.0000 + 2.000000 5 -0.2000 + 2.000000 6 0.0000 + 2.000000 7 0.0000 + 2.000000 8 0.0000 + 2.000000 9 0.0000 + 2.000000 10 0.0000 + 2.000000 11 0.0000 + 2.000000 12 0.0000 + 2.000000 13 0.0000 + 2.000000 14 -0.2000 + 2.000000 15 0.0000 + 2.000000 16 0.0000 + 2.000000 17 0.2000 + 2.000000 18 0.0000 + 2.000000 19 0.0000 + 2.000000 20 0.0000 + 2.000000 21 0.0000 + 2.000000 22 0.0000 + 2.000000 23 0.0000 + 2.000000 24 0.0000 + 2.000000 25 0.0000 + 2.000000 26 0.0000 + 3.000000 0 0.0000 + 3.000000 1 0.0000 + 3.000000 2 0.2000 + 3.000000 3 0.0000 + 3.000000 4 0.0000 + 3.000000 5 -0.2000 + 3.000000 6 0.0000 + 3.000000 7 0.0000 + 3.000000 8 0.0000 + 3.000000 9 0.0000 + 3.000000 10 0.0000 + 3.000000 11 0.0000 + 3.000000 12 0.2000 + 3.000000 13 0.0000 + 3.000000 14 0.0000 + 3.000000 15 -0.2000 + 3.000000 16 0.0000 + 3.000000 17 0.0000 + 3.000000 18 0.0000 + 3.000000 19 0.0000 + 3.000000 20 -1.0000 + 3.000000 21 0.0000 + 3.000000 22 0.0000 + 3.000000 23 0.0000 + 3.000000 24 -1.0000 + 3.000000 25 0.0000 + 3.000000 26 0.0000 diff --git a/regtest/basic/rt-torsion/plumed.dat b/regtest/basic/rt-torsion/plumed.dat new file mode 100644 index 000000000..1e8e08d12 --- /dev/null +++ b/regtest/basic/rt-torsion/plumed.dat @@ -0,0 +1,7 @@ +t: TORSION ATOMS=1,2,3,4 + +PRINT ARG=t FILE=COLVAR + +DUMPDERIVATIVES ARG=t FILE=der FMT=%8.4f + + diff --git a/regtest/basic/rt-torsion/traj.xyz b/regtest/basic/rt-torsion/traj.xyz new file mode 100644 index 000000000..c0e66cf2b --- /dev/null +++ b/regtest/basic/rt-torsion/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