diff --git a/regtest/basic/rt13-lepton/COLVAR.reference b/regtest/basic/rt13-lepton/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..972e0086bc96eb193224cdc19559802ac61feefd --- /dev/null +++ b/regtest/basic/rt13-lepton/COLVAR.reference @@ -0,0 +1,12 @@ +#! FIELDS time t1 t2 t3 cc1 cc2 cc3 all +#! SET min_t1 -pi +#! SET max_t1 pi +#! SET min_t2 -pi +#! SET max_t2 pi +#! SET min_t3 -pi +#! SET max_t3 pi + 0.000000 -1.69727 -1.69727 0.25617 2.18345 0.00000 5.76145 0.80109 + 0.050000 -1.81921 -1.81921 0.29414 2.49031 0.00000 6.61905 0.96085 + 0.100000 -1.92318 -1.92318 0.32805 2.77543 0.00000 7.39721 1.10906 + 0.150000 -2.02490 -2.02490 0.36930 3.07533 0.00000 8.20048 1.26588 + 0.200000 -2.11789 -2.11789 0.41443 3.36757 0.00000 8.97091 1.41952 diff --git a/regtest/basic/rt13-lepton/Makefile b/regtest/basic/rt13-lepton/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt13-lepton/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt13-lepton/config b/regtest/basic/rt13-lepton/config new file mode 100644 index 0000000000000000000000000000000000000000..55737833d20ab1d0fe8b05989286697ae3bf298d --- /dev/null +++ b/regtest/basic/rt13-lepton/config @@ -0,0 +1,6 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../../trajectories/trajectory.xyz" +# this tells plumed to use lepton as a matheval replacement: +export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt13-lepton/forces.reference b/regtest/basic/rt13-lepton/forces.reference new file mode 100644 index 0000000000000000000000000000000000000000..19b9914bf2eeb1c7461064a62a4a2db9688c4c41 --- /dev/null +++ b/regtest/basic/rt13-lepton/forces.reference @@ -0,0 +1,550 @@ +108 + -0.017673 0.047772 -0.030099 +X -0.048958 1.204894 -0.005442 +X -0.006141 -0.003009 0.000498 +X -0.006141 -0.003009 0.000498 +X -0.006141 -0.003009 0.000498 +X -0.006141 -0.003009 0.000498 +X -0.030777 -2.854875 -0.022522 +X -0.006842 -0.006147 0.006055 +X -0.006141 -0.003009 0.000498 +X -0.006141 -0.003009 0.000498 +X 0.595226 1.649410 0.046779 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 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0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 diff --git a/regtest/basic/rt13-lepton/plumed.dat b/regtest/basic/rt13-lepton/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..99f6ece69bb250dbb911947d801e2ae77c7b1cf5 --- /dev/null +++ b/regtest/basic/rt13-lepton/plumed.dat @@ -0,0 +1,23 @@ +g1: GROUP ATOMS=1-10 +c1: CENTER ATOMS=g1 + +t1: TORSION ATOMS=1,6,10,15 +t2: TORSION VECTOR1=6,1 AXIS=6,10 VECTOR2=10,15 +t3: TORSION VECTOR1=6,1 AXIS=20,7 VECTOR2=10,c1 + +cc1: MATHEVAL ARG=t1,t2,t3 FUNC=x^2+y+0*z+1 PERIODIC=NO +cc2: MATHEVAL ARG=t1,t2,t3 FUNC=0*x^3+0*y^3+0*z^3 PERIODIC=NO +cc3: MATHEVAL ARG=t1,t2 FUNC=x^2+y^2 PERIODIC=NO + +all: MATHEVAL ARG=t1,t2,t3,cc1,cc2,cc3 VAR=a1,a2,a3,a4,a5,a6 FUNC={ (a1+a2+a3+a4+a5+a6) / 6.0 } PERIODIC=NO + +RESTRAINT ARG=all AT=0 SLOPE=1.0 + +PRINT ... + STRIDE=2 + ARG=t1,t2,t3,cc1,cc2,cc3,all + FILE=COLVAR FMT=%6.5f +... PRINT + +ENDPLUMED +