diff --git a/regtest/basic/rt-combine-periodic/Makefile b/regtest/basic/rt-combine-periodic/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt-combine-periodic/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt-combine-periodic/colvar.reference b/regtest/basic/rt-combine-periodic/colvar.reference new file mode 100644 index 0000000000000000000000000000000000000000..405f78d4c76b722750687e51caa2bea8eef9d34c --- /dev/null +++ b/regtest/basic/rt-combine-periodic/colvar.reference @@ -0,0 +1,11 @@ +#! FIELDS time a1 a2 p1 p2 pa1 pa2 pa1m pa2m +#! SET min_p1 -pi +#! SET max_p1 pi +#! SET min_p2 -pi +#! SET max_p2 pi +#! SET min_pa1m -pi +#! SET max_pa1m pi +#! SET min_pa2m -pi +#! SET max_pa2m pi + 0.000000 -1.22173 2.61799 -1.66697 3.13967 -0.445236 0.521676 -0.445236 0.521676 + 0.050000 -1.22173 2.61799 -1.68457 -3.1278 -0.462839 -5.74579 -0.462839 0.537394 diff --git a/regtest/basic/rt-combine-periodic/config b/regtest/basic/rt-combine-periodic/config new file mode 100644 index 0000000000000000000000000000000000000000..140a00618bbb91f8ec88aa9e7080799f075b1b7f --- /dev/null +++ b/regtest/basic/rt-combine-periodic/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f" diff --git a/regtest/basic/rt-combine-periodic/plumed.dat b/regtest/basic/rt-combine-periodic/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..c5053ce55ce53d88f93166c1344ad8bf2e40f7d7 --- /dev/null +++ b/regtest/basic/rt-combine-periodic/plumed.dat @@ -0,0 +1,17 @@ +# some point "a" in phi/psi space +a1: CONSTANT VALUE=-1.22173047639603070385 #-70 +a2: CONSTANT VALUE=2.61799387799149436539 #150 +# current point "p" in phi-psi space +p1: TORSION ATOMS=5,7,9,15 +p2: TORSION ATOMS=7,9,15,17 + +# p-a vector +pa1: COMBINE ARG=p1,a1 COEFFICIENTS=1.,-1. PERIODIC=NO +pa2: COMBINE ARG=p2,a2 COEFFICIENTS=1.,-1. PERIODIC=NO + +#trying to get a periodic p-a vector +pa1m: COMBINE ARG=pa1 COEFFICIENTS=1. PERIODIC=-pi,pi +pa2m: COMBINE ARG=pa2 COEFFICIENTS=1. PERIODIC=-pi,pi + +PRINT ARG=a1,a2,p1,p2,pa1,pa2,pa1m,pa2m STRIDE=1 FMT=%g FILE=colvar + diff --git a/regtest/basic/rt-combine-periodic/tmp.xyz b/regtest/basic/rt-combine-periodic/tmp.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a7ed437f92d2a94c7f161c358b7a4991eb6807d1 --- /dev/null +++ b/regtest/basic/rt-combine-periodic/tmp.xyz @@ -0,0 +1,48 @@ +22 + generated by VMD + C 7.426660 1.175157 5.521920 + H 7.826973 0.198052 5.201265 + H 6.701839 1.373954 4.710052 + H 6.852031 1.068966 6.450162 + C 8.491815 2.219806 5.666954 + O 9.204520 2.159070 4.639861 + N 8.627721 3.240756 6.604086 + H 8.070031 3.064171 7.411407 + C 9.705361 4.297344 6.626343 + H 9.972519 4.030229 5.608061 + C 9.122450 5.787033 6.539737 + H 9.974642 6.390628 6.198587 + H 8.773165 6.213179 7.495877 + H 8.400371 5.922006 5.680896 + C 10.867927 4.068889 7.454099 + O 10.797208 3.139278 8.218799 + N 11.849608 5.051494 7.459472 + H 11.425094 5.790774 6.972304 + C 13.055787 4.954424 8.148125 + H 13.163018 4.103357 8.702283 + H 13.204816 5.877514 8.754676 + H 13.846210 5.023830 7.438193 +22 + generated by VMD + C 7.424259 1.175460 5.521116 + H 7.835259 0.209655 5.175528 + H 6.705950 1.400984 4.719906 + H 6.868944 1.071771 6.471955 + C 8.498229 2.230016 5.672456 + O 9.202964 2.162216 4.644840 + N 8.626006 3.241682 6.614517 + H 8.095504 3.061236 7.451256 + C 9.713079 4.300539 6.617662 + H 9.974644 4.047624 5.600792 + C 9.123056 5.776693 6.541171 + H 9.995579 6.372286 6.197186 + H 8.749353 6.196899 7.491727 + H 8.418746 5.948982 5.668446 + C 10.866976 4.075941 7.446161 + O 10.793647 3.133207 8.213814 + N 11.839444 5.045859 7.457207 + H 11.427945 5.823356 6.979874 + C 13.060909 4.959161 8.150963 + H 13.153873 4.067696 8.730364 + H 13.182820 5.891395 8.753601 + H 13.859556 5.012844 7.405939