From 9462399c4f77495ae35f6d0e1017cc560c5a2fe7 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 10 Oct 2024 16:07:10 +0200 Subject: [PATCH] Now we have a test for the signedness of the walls (#1130) Co-authored-by: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> --- regtest/basic/rt-WALLS-sign/COLVAR.reference | 12 ++++++++++++ regtest/basic/rt-WALLS-sign/Makefile | 1 + regtest/basic/rt-WALLS-sign/config | 11 +++++++++++ regtest/basic/rt-WALLS-sign/der.reference | 12 ++++++++++++ regtest/basic/rt-WALLS-sign/plumed.dat | 13 +++++++++++++ 5 files changed, 49 insertions(+) create mode 100644 regtest/basic/rt-WALLS-sign/COLVAR.reference create mode 100644 regtest/basic/rt-WALLS-sign/Makefile create mode 100644 regtest/basic/rt-WALLS-sign/config create mode 100644 regtest/basic/rt-WALLS-sign/der.reference create mode 100644 regtest/basic/rt-WALLS-sign/plumed.dat diff --git a/regtest/basic/rt-WALLS-sign/COLVAR.reference b/regtest/basic/rt-WALLS-sign/COLVAR.reference new file mode 100644 index 0000000000..5d27110130 --- /dev/null +++ b/regtest/basic/rt-WALLS-sign/COLVAR.reference @@ -0,0 +1,12 @@ +#! FIELDS time p.x uw1.bias lw1.bias uw2.bias lw2.bias uw3.bias lw3.bias uw4.bias lw4.bias uw1.force2 lw1.force2 uw2.force2 lw2.force2 uw3.force2 lw3.force2 uw4.force2 lw4.force2 + 0.000000 -5.000000 0.000000 5.000000 0.000000 25.000000 0.000000 125.000000 0.000000 625.000000 0.000000 1.000000 0.000000 100.000000 0.000000 5625.000000 0.000000 250000.000000 + 1.000000 -4.000000 0.000000 4.000000 0.000000 16.000000 0.000000 64.000000 0.000000 256.000000 0.000000 1.000000 0.000000 64.000000 0.000000 2304.000000 0.000000 65536.000000 + 2.000000 -3.000000 0.000000 3.000000 0.000000 9.000000 0.000000 27.000000 0.000000 81.000000 0.000000 1.000000 0.000000 36.000000 0.000000 729.000000 0.000000 11664.000000 + 3.000000 -2.000000 0.000000 2.000000 0.000000 4.000000 0.000000 8.000000 0.000000 16.000000 0.000000 1.000000 0.000000 16.000000 0.000000 144.000000 0.000000 1024.000000 + 4.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 4.000000 0.000000 9.000000 0.000000 16.000000 + 5.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6.000000 1.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 4.000000 0.000000 9.000000 0.000000 16.000000 0.000000 + 7.000000 2.000000 2.000000 0.000000 4.000000 0.000000 8.000000 0.000000 16.000000 0.000000 1.000000 0.000000 16.000000 0.000000 144.000000 0.000000 1024.000000 0.000000 + 8.000000 3.000000 3.000000 0.000000 9.000000 0.000000 27.000000 0.000000 81.000000 0.000000 1.000000 0.000000 36.000000 0.000000 729.000000 0.000000 11664.000000 0.000000 + 9.000000 4.000000 4.000000 0.000000 16.000000 0.000000 64.000000 0.000000 256.000000 0.000000 1.000000 0.000000 64.000000 0.000000 2304.000000 0.000000 65536.000000 0.000000 + 10.000000 5.000000 5.000000 0.000000 25.000000 0.000000 125.000000 0.000000 625.000000 0.000000 1.000000 0.000000 100.000000 0.000000 5625.000000 0.000000 250000.000000 0.000000 diff --git a/regtest/basic/rt-WALLS-sign/Makefile b/regtest/basic/rt-WALLS-sign/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/basic/rt-WALLS-sign/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-WALLS-sign/config b/regtest/basic/rt-WALLS-sign/config new file mode 100644 index 0000000000..86940b8c54 --- /dev/null +++ b/regtest/basic/rt-WALLS-sign/config @@ -0,0 +1,11 @@ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz" + + +function plumed_regtest_before() { + for x in {-5..5}; do + echo "1" + echo "100 100 100" + echo "C $x 0 0" + done > trajectory.xyz +} diff --git a/regtest/basic/rt-WALLS-sign/der.reference b/regtest/basic/rt-WALLS-sign/der.reference new file mode 100644 index 0000000000..2718bc03af --- /dev/null +++ b/regtest/basic/rt-WALLS-sign/der.reference @@ -0,0 +1,12 @@ +#! FIELDS time parameter uw1.bias lw1.bias uw2.bias lw2.bias uw3.bias lw3.bias uw4.bias lw4.bias + 0.000000 0 0.000 -1.000 0.000 -10.000 0.000 -75.000 0.000 -500.000 + 1.000000 0 0.000 -1.000 0.000 -8.000 0.000 -48.000 0.000 -256.000 + 2.000000 0 0.000 -1.000 0.000 -6.000 0.000 -27.000 0.000 -108.000 + 3.000000 0 0.000 -1.000 0.000 -4.000 0.000 -12.000 0.000 -32.000 + 4.000000 0 0.000 -1.000 0.000 -2.000 0.000 -3.000 0.000 -4.000 + 5.000000 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 6.000000 0 1.000 0.000 2.000 0.000 3.000 0.000 4.000 0.000 + 7.000000 0 1.000 0.000 4.000 0.000 12.000 0.000 32.000 0.000 + 8.000000 0 1.000 0.000 6.000 0.000 27.000 0.000 108.000 0.000 + 9.000000 0 1.000 0.000 8.000 0.000 48.000 0.000 256.000 0.000 + 10.000000 0 1.000 0.000 10.000 0.000 75.000 0.000 500.000 0.000 diff --git a/regtest/basic/rt-WALLS-sign/plumed.dat b/regtest/basic/rt-WALLS-sign/plumed.dat new file mode 100644 index 0000000000..18acefed14 --- /dev/null +++ b/regtest/basic/rt-WALLS-sign/plumed.dat @@ -0,0 +1,13 @@ +p: POSITION ATOM=1 NOPBC + +uw1: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=1 +lw1: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=1 +uw2: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=2 +lw2: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=2 +uw3: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=3 +lw3: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=3 +uw4: UPPER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=4 +lw4: LOWER_WALLS ARG=p.x AT=0 KAPPA=1.0 EXP=4 + +PRINT ARG=p.x,*.bias,*.force2 FILE=COLVAR +DUMPDERIVATIVES ARG=*.bias FILE=der FMT=%04.3f \ No newline at end of file