diff --git a/regtest/analysis/rt0/Makefile b/regtest/analysis/rt0/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/analysis/rt0/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/analysis/rt0/config b/regtest/analysis/rt0/config new file mode 100644 index 0000000000000000000000000000000000000000..f93ec1a97465724691bf162d4735f5ea3648bbb4 --- /dev/null +++ b/regtest/analysis/rt0/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz" diff --git a/regtest/analysis/rt0/histoA.reference b/regtest/analysis/rt0/histoA.reference new file mode 100644 index 0000000000000000000000000000000000000000..11425019a9f1aa584941f61388daf5301c3fbaac --- /dev/null +++ b/regtest/analysis/rt0/histoA.reference @@ -0,0 +1,106 @@ +#! FIELDS x probs +#! SET min_x 0.0 +#! SET max_x 3.0 +#! SET nbins_x 101 +#! SET periodic_x false + 0.0000 0.0000 + 0.0300 0.0000 + 0.0600 0.0000 + 0.0900 0.0000 + 0.1200 0.0000 + 0.1500 0.0000 + 0.1800 0.0000 + 0.2100 0.0000 + 0.2400 0.0000 + 0.2700 0.0000 + 0.3000 0.0000 + 0.3300 0.0000 + 0.3600 0.0000 + 0.3900 0.0000 + 0.4200 0.0000 + 0.4500 0.0000 + 0.4800 0.0000 + 0.5100 0.0000 + 0.5400 0.0000 + 0.5700 0.0000 + 0.6000 0.0000 + 0.6300 0.0000 + 0.6600 0.0000 + 0.6900 0.0000 + 0.7200 0.0000 + 0.7500 0.0000 + 0.7800 0.0000 + 0.8100 0.0000 + 0.8400 0.0000 + 0.8700 0.0000 + 0.9000 0.0000 + 0.9300 0.0000 + 0.9600 0.0000 + 0.9900 0.0000 + 1.0200 0.0000 + 1.0500 0.0000 + 1.0800 0.0000 + 1.1100 0.0000 + 1.1400 0.0031 + 1.1700 0.0086 + 1.2000 0.0221 + 1.2300 0.0521 + 1.2600 0.1119 + 1.2900 0.2199 + 1.3200 0.3947 + 1.3500 0.6476 + 1.3800 0.9709 + 1.4100 1.3304 + 1.4400 1.6661 + 1.4700 1.9069 + 1.5000 1.9947 + 1.5300 1.9069 + 1.5600 1.6661 + 1.5900 1.3304 + 1.6200 0.9724 + 1.6500 0.6520 + 1.6800 0.4067 + 1.7100 0.2497 + 1.7400 0.1799 + 1.7700 0.1937 + 1.8000 0.2921 + 1.8300 0.4788 + 1.8600 0.7517 + 1.8900 1.0893 + 1.9200 1.4485 + 1.9500 1.7603 + 1.9800 1.9552 + 2.0100 1.9848 + 2.0400 1.8414 + 2.0700 1.5613 + 2.1000 1.2099 + 2.1300 0.8568 + 2.1600 0.5546 + 2.1900 0.3281 + 2.2200 0.1774 + 2.2500 0.0876 + 2.2800 0.0396 + 2.3100 0.0163 + 2.3400 0.0062 + 2.3700 0.0000 + 2.4000 0.0000 + 2.4300 0.0000 + 2.4600 0.0000 + 2.4900 0.0000 + 2.5200 0.0000 + 2.5500 0.0000 + 2.5800 0.0000 + 2.6100 0.0000 + 2.6400 0.0000 + 2.6700 0.0000 + 2.7000 0.0000 + 2.7300 0.0000 + 2.7600 0.0000 + 2.7900 0.0000 + 2.8200 0.0000 + 2.8500 0.0000 + 2.8800 0.0000 + 2.9100 0.0000 + 2.9400 0.0000 + 2.9700 0.0000 + 3.0000 0.0000 diff --git a/regtest/analysis/rt0/histoB.reference b/regtest/analysis/rt0/histoB.reference new file mode 100644 index 0000000000000000000000000000000000000000..11425019a9f1aa584941f61388daf5301c3fbaac --- /dev/null +++ b/regtest/analysis/rt0/histoB.reference @@ -0,0 +1,106 @@ +#! FIELDS x probs +#! SET min_x 0.0 +#! SET max_x 3.0 +#! SET nbins_x 101 +#! SET periodic_x false + 0.0000 0.0000 + 0.0300 0.0000 + 0.0600 0.0000 + 0.0900 0.0000 + 0.1200 0.0000 + 0.1500 0.0000 + 0.1800 0.0000 + 0.2100 0.0000 + 0.2400 0.0000 + 0.2700 0.0000 + 0.3000 0.0000 + 0.3300 0.0000 + 0.3600 0.0000 + 0.3900 0.0000 + 0.4200 0.0000 + 0.4500 0.0000 + 0.4800 0.0000 + 0.5100 0.0000 + 0.5400 0.0000 + 0.5700 0.0000 + 0.6000 0.0000 + 0.6300 0.0000 + 0.6600 0.0000 + 0.6900 0.0000 + 0.7200 0.0000 + 0.7500 0.0000 + 0.7800 0.0000 + 0.8100 0.0000 + 0.8400 0.0000 + 0.8700 0.0000 + 0.9000 0.0000 + 0.9300 0.0000 + 0.9600 0.0000 + 0.9900 0.0000 + 1.0200 0.0000 + 1.0500 0.0000 + 1.0800 0.0000 + 1.1100 0.0000 + 1.1400 0.0031 + 1.1700 0.0086 + 1.2000 0.0221 + 1.2300 0.0521 + 1.2600 0.1119 + 1.2900 0.2199 + 1.3200 0.3947 + 1.3500 0.6476 + 1.3800 0.9709 + 1.4100 1.3304 + 1.4400 1.6661 + 1.4700 1.9069 + 1.5000 1.9947 + 1.5300 1.9069 + 1.5600 1.6661 + 1.5900 1.3304 + 1.6200 0.9724 + 1.6500 0.6520 + 1.6800 0.4067 + 1.7100 0.2497 + 1.7400 0.1799 + 1.7700 0.1937 + 1.8000 0.2921 + 1.8300 0.4788 + 1.8600 0.7517 + 1.8900 1.0893 + 1.9200 1.4485 + 1.9500 1.7603 + 1.9800 1.9552 + 2.0100 1.9848 + 2.0400 1.8414 + 2.0700 1.5613 + 2.1000 1.2099 + 2.1300 0.8568 + 2.1600 0.5546 + 2.1900 0.3281 + 2.2200 0.1774 + 2.2500 0.0876 + 2.2800 0.0396 + 2.3100 0.0163 + 2.3400 0.0062 + 2.3700 0.0000 + 2.4000 0.0000 + 2.4300 0.0000 + 2.4600 0.0000 + 2.4900 0.0000 + 2.5200 0.0000 + 2.5500 0.0000 + 2.5800 0.0000 + 2.6100 0.0000 + 2.6400 0.0000 + 2.6700 0.0000 + 2.7000 0.0000 + 2.7300 0.0000 + 2.7600 0.0000 + 2.7900 0.0000 + 2.8200 0.0000 + 2.8500 0.0000 + 2.8800 0.0000 + 2.9100 0.0000 + 2.9400 0.0000 + 2.9700 0.0000 + 3.0000 0.0000 diff --git a/regtest/analysis/rt0/plumed.dat b/regtest/analysis/rt0/plumed.dat new file mode 100755 index 0000000000000000000000000000000000000000..e7911eceaebf9144adf44cccb3d30c3a4ffa8610 --- /dev/null +++ b/regtest/analysis/rt0/plumed.dat @@ -0,0 +1,31 @@ +x: DISTANCE ATOMS=1,2 + +RESTRAINT ARG=x SLOPE=1.0 AT=0.0 + +HISTOGRAM ... + ARG=x + TEMP=300 + GRID_MIN=0.0 + GRID_MAX=3.0 + GRID_BIN=100 + BANDWIDTH=0.1 + GRID_WFILE=histoA + FMT=%8.4f + RUN=1 +... HISTOGRAM + +HISTOGRAM ... + ARG=x + TEMP=300 + GRID_MIN=0.0 + GRID_MAX=3.0 + GRID_BIN=100 + BANDWIDTH=0.1 + GRID_WFILE=histoB + FMT=%8.4f + REWEIGHT_BIAS + RUN=1 +... HISTOGRAM + + + diff --git a/regtest/analysis/rt0/trajectory.xyz b/regtest/analysis/rt0/trajectory.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c910ae5c6fda2241cfe5be857f9b8493db430ed3 --- /dev/null +++ b/regtest/analysis/rt0/trajectory.xyz @@ -0,0 +1,12 @@ +2 +0 0 0 +X 0 0 0 +X 0 0 1 +2 +0 0 0 +X 0 0 0 +X 0 0 1.5 +2 +0 0 0 +X 0 0 0 +X 0 0 2