diff --git a/CHANGES/Unreleased.txt b/CHANGES/Unreleased.txt
index d91e9c87162d7d2364c96fb4d36b335d499ef411..e7a67731abc64c1de21bf5af6803ec35d8d614d0 100644
--- a/CHANGES/Unreleased.txt
+++ b/CHANGES/Unreleased.txt
@@ -7,8 +7,16 @@ This page contains changes that will end up in 2.3
Changes from version 2.2 which are relevant for users:
- Changes leading to incompatible behavior:
- \ref COMMITTOR can now be used to define multiple basins, but the syntax has been changed
+ - Syntax for \ref SPRINT, \ref DFSCLUSTERING, \ref DFSCLUSTERDIAMETER, \ref DFSMAXCLUSTER \ref DFSNUMEROFCLUSTERS has changed.
+ We have separated the Actions that calculate the contact matrix from these actions. These actions thus now take a contact
+ matrix as input. This means that we these actions can be used with contact matrices that measures whether or not a pair of atoms
+ are hydrogen bonded. For more details on this see \ref contactmatrix
- New actions:
- \ref FIXEDATOM
+ - \ref HBOND_MATRIX
+ - \ref DFSOUTPUT
+ - \ref ROWSUMS
+ - \ref COLUMNSUMS
- New features for existing actions:
- The SPECIES and SPECIESA keyword in MultiColvars can now take a multicolvar as input. This allows one
to calculate quantities such as the Q4 parameters for those atoms that have a coordination number greater
diff --git a/regtest/adjmat/rt-dfg2/plumed.dat b/regtest/adjmat/rt-dfg2/plumed.dat
index 14f9f20b8ffd3741be252ed2d05e205ebcc6ecea..771ce3eaa8d4c2f3547499b87c49576599eec134 100644
--- a/regtest/adjmat/rt-dfg2/plumed.dat
+++ b/regtest/adjmat/rt-dfg2/plumed.dat
@@ -9,4 +9,5 @@ PRINT ARG=clust1.*,clust2.*,clust3.*,clust4.* FILE=colvar
DFSOUTPUT DFS=clust1 CLUSTER=1 FILE=dfs.dat
-DFSOUTPUT DFS=clust1 CLUSTER=2 RCUT_SURF=0.3 FILE=dfs2.dat
+clust2a: DFSCLUSTERING_WITHSURFACE MATRIX=mat CLUSTER=2 RCUT_SURF=0.3
+DFSOUTPUT DFS=clust2a CLUSTER=2 FILE=dfs2.dat
diff --git a/regtest/adjmat/rt-hbond/Makefile b/regtest/adjmat/rt-hbond/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/adjmat/rt-hbond/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/adjmat/rt-hbond/colvar.reference b/regtest/adjmat/rt-hbond/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..7e56bea2f18f5432c11ce389e78c5a5ec743d534
--- /dev/null
+++ b/regtest/adjmat/rt-hbond/colvar.reference
@@ -0,0 +1,2 @@
+#! FIELDS time rsums.mean csums.mean
+ 0.000000 4.2294 4.2294
diff --git a/regtest/adjmat/rt-hbond/config b/regtest/adjmat/rt-hbond/config
new file mode 100644
index 0000000000000000000000000000000000000000..dfacea92117db4b10201495f91641cea3826ab09
--- /dev/null
+++ b/regtest/adjmat/rt-hbond/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz water-box.xyz"
diff --git a/regtest/adjmat/rt-hbond/deriv.reference b/regtest/adjmat/rt-hbond/deriv.reference
new file mode 100644
index 0000000000000000000000000000000000000000..c425a05e7f69fdf904071ca20ca835164d41ba56
--- /dev/null
+++ b/regtest/adjmat/rt-hbond/deriv.reference
@@ -0,0 +1,37 @@
+#! FIELDS time parameter mata.sum
+ 0.000000 0 -0.0003
+ 0.000000 1 -0.2540
+ 0.000000 2 -0.4172
+ 0.000000 3 -1.3797
+ 0.000000 4 0.9584
+ 0.000000 5 0.5153
+ 0.000000 6 -0.1833
+ 0.000000 7 -0.4481
+ 0.000000 8 -0.5287
+ 0.000000 9 1.5633
+ 0.000000 10 -0.2563
+ 0.000000 11 0.4305
+ 0.000000 12 0.0000
+ 0.000000 13 0.0000
+ 0.000000 14 0.0000
+ 0.000000 15 0.0000
+ 0.000000 16 0.0000
+ 0.000000 17 0.0000
+ 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
+ 0.000000 27 3.4489
+ 0.000000 28 -1.6377
+ 0.000000 29 -0.3986
+ 0.000000 30 -1.6377
+ 0.000000 31 2.4092
+ 0.000000 32 1.9656
+ 0.000000 33 -0.3986
+ 0.000000 34 1.9656
+ 0.000000 35 2.0096
diff --git a/regtest/adjmat/rt-hbond/plumed.dat b/regtest/adjmat/rt-hbond/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..5da7d87ab94ea68dbea0dd49ad804d73d6fc7f39
--- /dev/null
+++ b/regtest/adjmat/rt-hbond/plumed.dat
@@ -0,0 +1,14 @@
+mat: HBOND_MATRIX ATOMS=1-192:3 HYDROGENS=2-192:3,3-192:3 SWITCH={RATIONAL R_0=3.20} HSWITCH={RATIONAL R_0=2.30} ASWITCH={RATIONAL R_0=0.167pi} SUM
+
+ROWSUMS MATRIX=mat MEAN LABEL=rsums
+COLUMNSUMS MATRIX=mat MEAN LABEL=csums
+
+DUMPMULTICOLVAR DATA=rsums PRECISION=4 FILE=donors.xyz
+DUMPMULTICOLVAR DATA=csums PRECISION=4 FILE=acceptors.xyz
+
+PRINT ARG=rsums.*,csums.* FILE=colvar FMT=%8.4f
+
+mata: HBOND_MATRIX ATOMS=52,58,175 HYDROGENS=53,54,59,60,176,177 SWITCH={RATIONAL R_0=3.20} HSWITCH={RATIONAL R_0=2.30} ASWITCH={RATIONAL R_0=0.167pi} SUM
+#matn: HBOND_MATRIX ATOMS=52,58,175 HYDROGENS=53,54,59,60,176,177 SWITCH={RATIONAL R_0=3.20} HSWITCH={RATIONAL R_0=2.30} ASWITCH={RATIONAL R_0=0.167pi} SUM NUMERICAL_DERIVATIVES
+
+DUMPDERIVATIVES ARG=mata.* FILE=deriv FMT=%8.4f
diff --git a/regtest/adjmat/rt-hbond/water-box.xyz b/regtest/adjmat/rt-hbond/water-box.xyz
new file mode 100755
index 0000000000000000000000000000000000000000..152864d7016f34f6adb6814102e2b1a459afd8f6
--- /dev/null
+++ b/regtest/adjmat/rt-hbond/water-box.xyz
@@ -0,0 +1,194 @@
+192
+12.41380 12.41380 12.41380
+ O 1.75784e+01 1.41025e+00 -1.37660e+01
+ H 1.66943e+01 1.47108e+00 -1.41145e+01
+ H 1.81385e+01 2.12385e+00 -1.41784e+01
+ O 1.39834e+01 2.10920e+01 3.35230e+00
+ H 1.46449e+01 2.09485e+01 4.00278e+00
+ H 1.31176e+01 2.09215e+01 3.74821e+00
+ O 4.17316e+00 -2.86501e+00 1.10491e+01
+ H 3.49129e+00 -2.93995e+00 1.17871e+01
+ H 4.97792e+00 -2.37743e+00 1.13152e+01
+ O 3.66957e+00 -8.08193e+00 1.51669e+00
+ H 3.29374e+00 -8.95924e+00 1.35933e+00
+ H 2.89935e+00 -7.49371e+00 1.77998e+00
+ O 3.65536e+00 1.61886e+01 2.06357e+01
+ H 2.86114e+00 1.58838e+01 2.02305e+01
+ H 4.25578e+00 1.64721e+01 1.99711e+01
+ O -2.97943e+00 1.12350e+01 -9.72901e-01
+ H -3.67938e+00 1.08655e+01 -1.46599e+00
+ H -2.66083e+00 1.06491e+01 -2.65318e-01
+ O 1.28968e+01 9.59740e+00 7.88813e+00
+ H 1.35106e+01 8.85958e+00 7.64640e+00
+ H 1.28973e+01 1.02406e+01 7.04053e+00
+ O 2.24254e+00 -1.17338e+01 5.40867e+00
+ H 2.81691e+00 -1.18869e+01 6.18076e+00
+ H 1.98737e+00 -1.08377e+01 5.42303e+00
+ O 1.43343e+01 -1.87767e+01 1.53449e+01
+ H 1.39265e+01 -1.79846e+01 1.49258e+01
+ H 1.48535e+01 -1.84106e+01 1.60101e+01
+ O 6.20131e+00 -1.36612e+01 -1.26651e+01
+ H 6.05173e+00 -1.37136e+01 -1.16891e+01
+ H 5.93878e+00 -1.27363e+01 -1.29616e+01
+ O -1.58296e+01 7.12096e+00 2.78091e+00
+ H -1.65297e+01 6.71155e+00 3.25721e+00
+ H -1.62830e+01 7.80303e+00 2.24597e+00
+ O -1.50811e+01 1.55794e+01 3.12814e+01
+ H -1.56816e+01 1.55149e+01 3.04911e+01
+ H -1.44324e+01 1.48374e+01 3.11143e+01
+ O 6.30643e+00 -1.78480e+01 -8.35879e+00
+ H 5.51850e+00 -1.80748e+01 -7.74350e+00
+ H 5.85930e+00 -1.74030e+01 -9.16195e+00
+ O 1.03883e+01 5.82049e+00 3.09736e+01
+ H 9.90103e+00 5.02335e+00 3.12146e+01
+ H 1.06015e+01 5.85712e+00 3.00285e+01
+ O 3.71086e+00 3.48323e+00 -8.16534e+00
+ H 3.74443e+00 3.77509e+00 -9.10271e+00
+ H 2.81406e+00 3.74136e+00 -7.92042e+00
+ O -1.56655e+01 1.55989e+01 1.46678e+01
+ H -1.64088e+01 1.62279e+01 1.45608e+01
+ H -1.55867e+01 1.50920e+01 1.38238e+01
+ O -1.01469e+01 1.11666e+01 9.60739e+00
+ H -1.08587e+01 1.05852e+01 9.21132e+00
+ H -9.68234e+00 1.05084e+01 1.01467e+01
+ O -6.53065e+00 2.94998e+01 -1.86998e+01
+ H -7.20094e+00 2.92752e+01 -1.94060e+01
+ H -5.77990e+00 2.89377e+01 -1.90202e+01
+ O 3.71820e+01 1.66460e+01 2.31263e+01
+ H 3.65766e+01 1.73730e+01 2.31209e+01
+ H 3.81056e+01 1.70066e+01 2.32885e+01
+ O 1.99905e+01 -9.43361e+00 4.78415e+00
+ H 1.97796e+01 -9.05410e+00 3.85080e+00
+ H 1.93835e+01 -1.02018e+01 4.79457e+00
+ O 1.29469e+01 1.78899e+01 -5.23485e+00
+ H 1.30509e+01 1.70113e+01 -4.77004e+00
+ H 1.20592e+01 1.79985e+01 -5.58905e+00
+ O -4.12891e+00 1.22892e+00 2.53029e+01
+ H -4.70009e+00 9.49508e-01 2.60616e+01
+ H -3.80128e+00 3.84777e-01 2.49217e+01
+ O 1.16318e+01 6.75961e+00 3.90168e+00
+ H 1.20562e+01 5.97287e+00 3.52855e+00
+ H 1.07832e+01 6.84164e+00 3.49193e+00
+ O 3.03403e+01 4.97787e+00 1.19290e+01
+ H 3.10918e+01 4.28324e+00 1.19275e+01
+ H 2.97999e+01 4.86951e+00 1.27356e+01
+ O -1.80826e+00 2.21507e+01 2.60620e+01
+ H -2.66283e+00 2.16147e+01 2.61121e+01
+ H -1.14666e+00 2.14782e+01 2.58445e+01
+ O -1.02112e+00 2.03726e+01 2.27848e+01
+ H -1.79396e+00 2.00498e+01 2.22746e+01
+ H -6.23774e-01 2.08557e+01 2.20422e+01
+ O -2.19976e+00 9.17209e+00 6.66524e+00
+ H -1.99639e+00 8.30140e+00 6.22389e+00
+ H -1.36638e+00 9.31714e+00 7.18626e+00
+ O 1.48064e+01 1.44938e+01 2.54264e+01
+ H 1.47065e+01 1.36518e+01 2.59520e+01
+ H 1.49777e+01 1.41789e+01 2.45314e+01
+ O 8.69003e+00 1.47096e+01 9.01869e+00
+ H 9.51187e+00 1.43488e+01 9.45978e+00
+ H 8.96976e+00 1.51719e+01 8.17966e+00
+ O 3.98987e+00 -1.73214e+01 9.11530e+00
+ H 4.16763e+00 -1.64493e+01 9.55393e+00
+ H 3.53616e+00 -1.78319e+01 9.82994e+00
+ O 3.73932e+00 8.24934e+00 4.93540e+00
+ H 3.15649e+00 8.00912e+00 5.65561e+00
+ H 3.84107e+00 9.22427e+00 4.87162e+00
+ O -5.07107e-01 -8.33639e+00 1.48402e+01
+ H -1.32275e+00 -8.77213e+00 1.45824e+01
+ H -2.62440e-01 -7.95290e+00 1.39469e+01
+ O -2.73316e+01 2.56905e+01 -8.28287e+00
+ H -2.79571e+01 2.50994e+01 -7.76252e+00
+ H -2.78547e+01 2.63804e+01 -8.73691e+00
+ O 2.45488e+00 2.14670e+01 -1.15743e+01
+ H 2.53165e+00 2.17661e+01 -1.06853e+01
+ H 1.55609e+00 2.09900e+01 -1.16228e+01
+ O -4.49744e+00 2.12705e+01 9.76734e-01
+ H -5.25447e+00 2.17408e+01 1.31565e+00
+ H -4.92530e+00 2.09062e+01 1.62190e-01
+ O 1.63504e+01 1.20932e+01 7.46662e+00
+ H 1.58340e+01 1.16438e+01 8.21126e+00
+ H 1.72363e+01 1.22647e+01 7.89147e+00
+ O 2.37514e+00 -1.73146e+01 7.03971e+00
+ H 1.76778e+00 -1.80551e+01 7.18033e+00
+ H 2.94281e+00 -1.73553e+01 7.85946e+00
+ O -1.32108e+01 1.33442e+01 7.79877e+00
+ H -1.32631e+01 1.26185e+01 7.19463e+00
+ H -1.36636e+01 1.31532e+01 8.71451e+00
+ O 9.17919e-01 2.88661e+00 2.09605e+01
+ H 2.98056e-01 2.33204e+00 2.03755e+01
+ H 3.82184e-01 3.23087e+00 2.17386e+01
+ O 9.55591e+00 5.03072e+00 1.09655e+01
+ H 9.38367e+00 5.58022e+00 1.01756e+01
+ H 8.84932e+00 4.32089e+00 1.09437e+01
+ O -5.77455e+00 -4.92658e+00 2.35244e+01
+ H -6.68194e+00 -4.56777e+00 2.36330e+01
+ H -5.91162e+00 -5.86628e+00 2.36569e+01
+ O 2.11372e+01 6.84343e+00 8.84654e+00
+ H 2.15956e+01 6.83335e+00 7.95498e+00
+ H 2.01893e+01 6.78494e+00 8.56071e+00
+ O -1.39784e+01 -2.38783e+01 -1.42653e+01
+ H -1.32774e+01 -2.35809e+01 -1.36444e+01
+ H -1.43747e+01 -2.46994e+01 -1.38863e+01
+ O 2.50282e+01 -1.03309e+00 -6.52392e+00
+ H 2.58356e+01 -4.51300e-01 -6.75135e+00
+ H 2.47663e+01 -1.52962e+00 -7.31134e+00
+ O 1.41848e+01 3.58953e-02 2.56442e+00
+ H 1.32582e+01 -3.38670e-01 2.79470e+00
+ H 1.44515e+01 5.43052e-01 3.39627e+00
+ O -1.94321e+01 1.12272e+00 2.97133e+01
+ H -2.02114e+01 1.66625e+00 2.95517e+01
+ H -1.96614e+01 3.16148e-01 3.03040e+01
+ O -7.13898e+00 -3.64188e+00 -1.03382e+01
+ H -8.01997e+00 -3.79290e+00 -1.07156e+01
+ H -7.24392e+00 -2.81033e+00 -9.77936e+00
+ O 7.07979e+00 1.17766e+01 8.06377e+00
+ H 7.47230e+00 1.09937e+01 8.49615e+00
+ H 7.42179e+00 1.25985e+01 8.43537e+00
+ O -3.94231e+00 2.37118e+01 -7.05775e+00
+ H -3.46653e+00 2.29800e+01 -6.66515e+00
+ H -4.67662e+00 2.38600e+01 -6.38358e+00
+ O 1.02616e+00 2.82321e+01 4.99553e+00
+ H 4.94642e-01 2.88498e+01 5.52582e+00
+ H 5.86825e-01 2.83494e+01 4.14383e+00
+ O 2.82389e+00 5.19844e+00 1.05355e+01
+ H 3.08851e+00 4.64200e+00 9.77221e+00
+ H 3.45335e+00 4.92971e+00 1.12299e+01
+ O 6.90178e+00 -1.56235e+01 6.08314e+00
+ H 6.90881e+00 -1.65077e+01 5.60604e+00
+ H 6.88218e+00 -1.59224e+01 7.04514e+00
+ O -5.98164e+00 4.21121e+00 1.50021e+01
+ H -6.49452e+00 3.47367e+00 1.46761e+01
+ H -6.50077e+00 4.97770e+00 1.52357e+01
+ O 7.75800e+00 2.38744e+01 -9.77635e+00
+ H 7.94445e+00 2.36358e+01 -8.85054e+00
+ H 8.39983e+00 2.33513e+01 -1.02423e+01
+ O 1.27326e+01 7.71870e+00 -1.20433e+01
+ H 1.23475e+01 7.67024e+00 -1.29562e+01
+ H 1.23506e+01 6.92999e+00 -1.16101e+01
+ O -7.63711e+00 1.07118e+01 5.19567e+00
+ H -8.15821e+00 1.09694e+01 6.01724e+00
+ H -6.88219e+00 1.01285e+01 5.48088e+00
+ O -1.51550e+00 -1.90621e+01 1.31185e+01
+ H -2.19224e+00 -1.88763e+01 1.38056e+01
+ H -2.11976e+00 -1.93273e+01 1.24110e+01
+ O -4.37401e+00 9.53429e+00 -3.06161e+00
+ H -4.92882e+00 8.84828e+00 -2.61680e+00
+ H -3.78416e+00 9.08454e+00 -3.70737e+00
+ O -6.17973e+00 -5.85561e+00 8.04440e+00
+ H -7.05357e+00 -5.60765e+00 8.50808e+00
+ H -6.38302e+00 -6.49837e+00 7.34784e+00
+ O 4.48683e+00 -7.75908e-01 2.45082e+00
+ H 3.50391e+00 -6.35272e-01 2.62009e+00
+ H 4.85112e+00 -6.63832e-01 3.40083e+00
+ O 1.50326e+01 -1.10700e+01 -2.11537e+00
+ H 1.46425e+01 -1.04981e+01 -2.81663e+00
+ H 1.48087e+01 -1.19332e+01 -2.50629e+00
+ O 2.39702e+01 1.11336e+01 1.57221e+01
+ H 2.35766e+01 1.06305e+01 1.50515e+01
+ H 2.34232e+01 1.18859e+01 1.59105e+01
+ O 7.59133e+00 1.55325e+01 2.35482e+01
+ H 7.82045e+00 1.47810e+01 2.42017e+01
+ H 7.75848e+00 1.51513e+01 2.26548e+01
+ O -6.91535e+00 1.71152e+00 1.51385e+00
+ H -7.26228e+00 1.61284e+00 5.89515e-01
+ H -7.31918e+00 9.06923e-01 1.94110e+00
diff --git a/regtest/multicolvar/rt-cylinder/Makefile b/regtest/multicolvar/rt-cylinder/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/multicolvar/rt-cylinder/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-cylinder/colvar.reference b/regtest/multicolvar/rt-cylinder/colvar.reference
new file mode 100644
index 0000000000000000000000000000000000000000..99092bbf580fbfce2f0688315eb6ea90daf05307
--- /dev/null
+++ b/regtest/multicolvar/rt-cylinder/colvar.reference
@@ -0,0 +1,21 @@
+#! FIELDS time d2 d2s
+ 0.000000 0.1249 3.1925
+ 0.050000 0.0308 4.4595
+ 0.100000 0.1379 4.2236
+ 0.150000 0.0731 3.4469
+ 0.200000 0.2866 3.3730
+ 0.250000 0.2583 3.9249
+ 0.300000 0.1894 4.7553
+ 0.350000 0.4102 5.8226
+ 0.400000 0.2946 2.7438
+ 0.450000 0.2556 3.3862
+ 0.500000 0.0240 3.2564
+ 0.550000 0.1111 3.0024
+ 0.600000 0.1547 3.5411
+ 0.650000 0.0653 3.6699
+ 0.700000 0.2409 4.3339
+ 0.750000 0.2259 3.9310
+ 0.800000 0.0927 3.3248
+ 0.850000 0.2652 3.5731
+ 0.900000 0.1454 4.1791
+ 0.950000 0.2917 3.0881
diff --git a/regtest/multicolvar/rt-cylinder/config b/regtest/multicolvar/rt-cylinder/config
new file mode 100644
index 0000000000000000000000000000000000000000..0a3f96138a109d8802b16620c5c6c48534bbf82b
--- /dev/null
+++ b/regtest/multicolvar/rt-cylinder/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 trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
diff --git a/regtest/multicolvar/rt-cylinder/derivatives.reference b/regtest/multicolvar/rt-cylinder/derivatives.reference
new file mode 100644
index 0000000000000000000000000000000000000000..0bcb46464cca551d1b1a94c3afe861cc0f68ac28
--- /dev/null
+++ b/regtest/multicolvar/rt-cylinder/derivatives.reference
@@ -0,0 +1,12241 @@
+#! FIELDS time parameter d2 d2s
+ 0.000000 0 0.0038 0.3092
+ 0.000000 1 -0.0031 -0.2521
+ 0.000000 2 -0.1221 -0.1298
+ 0.000000 3 -0.0001 -0.2676
+ 0.000000 4 0.0000 0.0394
+ 0.000000 5 0.0033 0.0835
+ 0.000000 6 0.0000 -0.0009
+ 0.000000 7 0.0000 -0.0013
+ 0.000000 8 0.0000 -0.0003
+ 0.000000 9 0.0000 -0.0003
+ 0.000000 10 0.0000 0.0002
+ 0.000000 11 0.0000 -0.0002
+ 0.000000 12 0.0000 -0.0015
+ 0.000000 13 0.0000 0.0017
+ 0.000000 14 0.0000 0.0006
+ 0.000000 15 -0.0000 -0.0061
+ 0.000000 16 -0.0000 -0.0003
+ 0.000000 17 0.0000 0.0009
+ 0.000000 18 0.0000 0.0004
+ 0.000000 19 0.0000 0.0006
+ 0.000000 20 0.0000 0.0010
+ 0.000000 21 -0.0000 -0.0016
+ 0.000000 22 0.0000 0.0028
+ 0.000000 23 -0.0006 -0.0002
+ 0.000000 24 -0.1118 -0.1638
+ 0.000000 25 0.0564 0.0827
+ 0.000000 26 0.0097 0.0001
+ 0.000000 27 0.0000 0.0001
+ 0.000000 28 0.0000 0.0050
+ 0.000000 29 0.0000 -0.0019
+ 0.000000 30 0.0000 0.0001
+ 0.000000 31 0.0000 -0.0001
+ 0.000000 32 0.0000 0.0001
+ 0.000000 33 0.0000 -0.0011
+ 0.000000 34 0.0000 -0.0051
+ 0.000000 35 0.0000 -0.0021
+ 0.000000 36 0.0000 0.0010
+ 0.000000 37 0.0000 -0.0024
+ 0.000000 38 0.0000 0.0011
+ 0.000000 39 0.0000 -0.0007
+ 0.000000 40 0.0000 -0.0003
+ 0.000000 41 0.0000 -0.0006
+ 0.000000 42 0.0000 -0.0002
+ 0.000000 43 0.0000 -0.0001
+ 0.000000 44 0.0000 0.0002
+ 0.000000 45 0.0000 -0.0019
+ 0.000000 46 0.0000 0.0006
+ 0.000000 47 0.0000 -0.0016
+ 0.000000 48 0.0000 0.0094
+ 0.000000 49 0.0000 -0.0022
+ 0.000000 50 0.0000 -0.0110
+ 0.000000 51 0.0008 0.0013
+ 0.000000 52 0.0006 0.0009
+ 0.000000 53 -0.0015 -0.0000
+ 0.000000 54 0.0000 -0.0017
+ 0.000000 55 0.0000 -0.0026
+ 0.000000 56 0.0000 0.0041
+ 0.000000 57 0.0000 0.0045
+ 0.000000 58 0.0000 -0.0067
+ 0.000000 59 0.0000 -0.0023
+ 0.000000 60 0.0000 -0.0001
+ 0.000000 61 0.0000 -0.0001
+ 0.000000 62 0.0000 0.0001
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+ 0.000000 64 0.0000 0.0002
+ 0.000000 65 0.0000 -0.0003
+ 0.000000 66 0.0000 0.0052
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+ 0.000000 84 0.0000 0.0022
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+ 0.000000 91 0.0000 0.0003
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+ 0.000000 93 0.0000 0.0058
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+ 0.000000 95 0.0000 0.0009
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+ 0.000000 97 0.0000 -0.0012
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+ 0.000000 99 0.0000 0.0004
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+ 0.000000 102 0.0000 -0.0013
+ 0.000000 103 0.0000 0.0046
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+ 0.000000 105 0.0000 -0.0011
+ 0.000000 106 0.0000 -0.0007
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+ 0.000000 108 0.0000 -0.0026
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+ 0.000000 112 0.0000 0.0055
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+ 0.000000 118 0.0000 0.0031
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+ 0.000000 122 0.0000 -0.0004
+ 0.000000 123 0.0000 -0.0006
+ 0.000000 124 0.0000 -0.0014
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+ 0.000000 127 0.0000 0.0003
+ 0.000000 128 0.0000 0.0004
+ 0.000000 129 0.0014 0.0053
+ 0.000000 130 0.0010 0.0039
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+ 0.950000 608 0.0225 3.1954
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+ 0.950000 611 -0.2184 0.2995
diff --git a/regtest/multicolvar/rt-cylinder/gentraj.cpp b/regtest/multicolvar/rt-cylinder/gentraj.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..918d353b81e40c975d99712d1677ea62e883c7bc
--- /dev/null
+++ b/regtest/multicolvar/rt-cylinder/gentraj.cpp
@@ -0,0 +1,46 @@
+#include <stdlib.h>
+#include <math.h>
+#include <iostream>
+#include <vector>
+
+double randomn() { return rand()/static_cast<double>(RAND_MAX); }
+
+int main() {
+
+ std::vector<double> tot(8,0), dtot(8,0); bool dens=true;
+ unsigned nmols=200, dir; std::vector<double> com(3), dist(3), a1(3), a2(3), len(nmols);
+ for(unsigned i=0;i<20;++i){
+ if(dens) std::cout<<1+nmols<<std::endl;
+ else std::cout<<1+2*nmols<<std::endl;
+ std::cout<<10.0<<" "<<10.0<<" "<<10.0<<std::endl;
+ std::cout<<"Ar "<<5.0<<" "<<5.0<<" "<<5.0<<std::endl;
+ for(unsigned j=0;j<nmols;++j){
+ com[0]=10.0*randomn(); com[1]=10.0*randomn(); com[2]=10.0*randomn();
+ for(unsigned k=0;k<3;++k) dist[k]=fabs(com[k]-5.0);
+ len[j]=randomn(); dir=floor( 3*randomn() );
+ if( dist[0]<1.0 ){ tot[1]+=1.0; dtot[1]+=len[j]; }
+ if( dist[1]<1.0 ){ tot[2]+=1.0; dtot[2]+=len[j]; }
+ if( dist[2]<1.0 ){ tot[3]+=1.0; dtot[3]+=len[j]; }
+ if( dist[0]<1.0 && dist[1]<1.0 ){ tot[4]+=1.0; dtot[4]+=len[j]; }
+ if( dist[0]<1.0 && dist[2]<1.0 ){ tot[5]+=1.0; dtot[5]+=len[j]; }
+ if( dist[1]<1.0 && dist[2]<1.0 ){ tot[6]+=1.0; dtot[6]+=len[j]; }
+ if( dist[0]<1.0 && dist[1]<1.0 && dist[2]<1.0 ){ tot[7]+=1.0; dtot[7]+=len[j]; }
+ a1[0]=com[0]; a1[1]=com[1]; a1[2]=com[2];
+ a2[0]=com[0]; a2[1]=com[1]; a2[2]=com[2];
+ a1[dir]-=0.5*len[j]; a2[dir]+=0.5*len[j];
+ if(dens){
+ std::cout<<"Ar "<<com[0]<<" "<<com[1]<<" "<<com[2]<<std::endl;
+ } else {
+ std::cout<<"Ar "<<a1[0]<<" "<<a1[1]<<" "<<a1[2]<<std::endl;
+ std::cout<<"Ar "<<a2[0]<<" "<<a2[1]<<" "<<a2[2]<<std::endl;
+ }
+ }
+ for(unsigned i=1;i<8;++i){
+ if(dens) std::cerr<<"CV "<<i<<" "<<tot[i]<<std::endl;
+ else std::cerr<<"CV "<<i<<dtot[i] / static_cast<double>( nmols )<<std::endl;
+ tot[i]=dtot[i]=0.0;
+ }
+ }
+
+ return 1;
+}
diff --git a/regtest/multicolvar/rt-cylinder/plumed.dat b/regtest/multicolvar/rt-cylinder/plumed.dat
new file mode 100644
index 0000000000000000000000000000000000000000..ac6f731bc2f7c8647b75fb2aa3d7b77e4f54000a
--- /dev/null
+++ b/regtest/multicolvar/rt-cylinder/plumed.dat
@@ -0,0 +1,15 @@
+c1: COM ATOMS=1-200
+
+DENSITY SPECIES=2-201 LABEL=d1
+
+d2: INCYLINDER ATOM=c1 DATA=d1 DIRECTION=Z RADIUS={TANH R_0=1.5} SIGMA=0.1 LOWER=-0.1 UPPER=0.1
+
+# DENSITY SPECIES=2-201 LABEL=d1n
+# d2n: INCYLINDER ATOM=c1 DATA=d1n DIRECTION=Z RADIUS={TANH R_0=1.5} SIGMA=0.1 LOWER=-0.1 UPPER=0.1 NUMERICAL_DERIVATIVES
+
+d2s: INSPHERE ATOM=c1 DATA=d1 RADIUS={TANH R_0=1.5}
+
+PRINT ARG=d2,d2s FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=d2,d2s FILE=derivatives FMT=%8.4f
+
+
diff --git a/regtest/multicolvar/rt-cylinder/trajectory.xyz b/regtest/multicolvar/rt-cylinder/trajectory.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b6734f166cfc8fbe001317e55c830393d809a5ac
--- /dev/null
+++ b/regtest/multicolvar/rt-cylinder/trajectory.xyz
@@ -0,0 +1,4060 @@
+201
+10 10 10
+Ar 5 5 5
+Ar 7.82637e-05 1.31538 7.55605
+Ar 2.18959 0.470446 6.78865
+Ar 3.83502 5.19416 8.30965
+Ar 5.297 6.71149 0.0769819
+Ar 4.17486 6.86773 5.88977
+Ar 5.26929 0.919649 6.53919
+Ar 9.10321 7.62198 2.62453
+Ar 3.28234 6.32639 7.5641
+Ar 2.47039 9.8255 7.2266
+Ar 0.726859 6.31635 8.84707
+Ar 7.66495 4.77732 2.37774
+Ar 1.66507 4.86517 8.97656
+Ar 9.04653 5.04523 5.16292
+Ar 4.93977 2.66145 0.907329
+Ar 5.00707 3.84142 2.77082
+Ar 4.64446 9.4098 0.50084
+Ar 8.27817 1.25365 0.158677
+Ar 6.29543 7.36225 7.25412
+Ar 2.33195 3.06322 3.51015
+Ar 8.45982 4.12081 8.41511
+Ar 5.37304 4.67917 2.87212
+Ar 5.71655 8.02406 0.330538
+Ar 9.55361 7.48293 5.54584
+Ar 8.4204 1.59768 2.12752
+Ar 0.909903 2.74588 0.029996
+Ar 7.0982 9.37897 2.39911
+Ar 8.86991 6.52059 1.50335
+Ar 3.87725 4.99741 1.47533
+Ar 5.90109 9.55409 5.56146
+Ar 4.08767 1.4182 5.64899
+Ar 4.64031 9.61095 1.26031
+Ar 6.29269 1.26712 6.51254
+Ar 2.47842 4.76432 3.89314
+Ar 9.01673 4.26497 1.42021
+Ar 1.31189 8.85648 0.921736
+Ar 3.65339 2.53057 1.35109
+Ar 3.49524 4.523 8.08945
+Ar 2.15248 6.79592 9.08922
+Ar 4.71262 5.05956 6.00394
+Ar 4.62245 9.51367 6.32739
+Ar 6.88981 7.02207 9.87145
+Ar 2.89316 5.37426 5.14435
+Ar 5.76717 8.76566 4.40039
+Ar 7.15642 8.0072 7.06535
+Ar 8.86031 5.24987 4.63323
+Ar 4.88943 6.67679 6.82049
+Ar 8.65883 8.90019 5.43948
+Ar 9.89362 2.15532 4.46023
+Ar 8.81504 4.39726 4.67532
+Ar 2.11519 9.99117 1.53604
+Ar 0.00595042 0.00879 7.73352
+Ar 4.17724 6.82494 6.80562
+Ar 7.08921 8.28708 0.945488
+Ar 6.29572 2.13852 2.13547
+Ar 9.5216 9.47545 3.89854
+Ar 2.84035 7.76866 7.83865
+Ar 1.93967 0.113162 1.91824
+Ar 8.19726 1.36455 3.98144
+Ar 8.28355 1.57731 9.87937
+Ar 1.01637 2.19411 6.34717
+Ar 6.96243 7.5294 6.69521
+Ar 5.98217 2.27008 3.18778
+Ar 7.62571 5.26123 5.53911
+Ar 7.02989 1.43045 1.61688
+Ar 8.13266 5.56836 7.38997
+Ar 5.28548 3.10739 5.88119
+Ar 2.58843 3.70226 3.93018
+Ar 3.87831 2.79293 0.782632
+Ar 6.71784 6.76237 5.13936
+Ar 9.44753 4.60697 9.40163
+Ar 5.17145 6.61355 4.01833
+Ar 1.50394 6.70098 3.43818
+Ar 8.29239 0.149506 2.7421
+Ar 9.17848 2.66613 9.70087
+Ar 6.94024 4.55752 8.17101
+Ar 7.0695 7.07826 4.36638
+Ar 9.91533 6.95679 2.79512
+Ar 0.0425392 4.95691 0.799169
+Ar 7.82992 7.46679 4.36426
+Ar 5.18478 0.668498 5.44023
+Ar 3.85769 6.26861 6.59053
+Ar 2.80289 8.15932 3.7191
+Ar 0.0934752 1.03797 5.2096
+Ar 0.552788 0.706349 1.60274
+Ar 0.506026 4.77804 4.57162
+Ar 1.50312 2.85942 8.33682
+Ar 6.81164 3.31175 0.574753
+Ar 0.0165742 8.56193 0.293555
+Ar 5.76173 7.38959 6.79332
+Ar 1.22507 9.73356 1.88276
+Ar 6.07611 1.25933 5.52862
+Ar 8.38102 9.74252 2.59014
+Ar 8.13048 8.97914 2.44586
+Ar 4.51851 2.6362 6.65503
+Ar 1.13676 5.46975 0.0607937
+Ar 4.31908 0.825065 6.87414
+Ar 1.23637 9.73346 0.296353
+Ar 7.69437 9.3403 2.50155
+Ar 4.99955 7.49252 6.71903
+Ar 0.363676 2.30572 2.21667
+Ar 6.1661 3.71466 2.24801
+Ar 1.65928 7.44104 1.59758
+Ar 1.24945 9.49157 4.8418
+Ar 0.179445 5.93546 7.21872
+Ar 4.41633 5.19175 7.71944
+Ar 9.7718 4.67741 3.29056
+Ar 2.05341 1.71379 3.7252
+Ar 2.54957 0.703352 1.23849
+Ar 5.17707 1.05185 8.41576
+Ar 3.27228 7.13547 5.76776
+Ar 8.36598 6.99791 3.8906
+Ar 3.62084 5.39505 4.55072
+Ar 0.830857 4.21579 4.7238
+Ar 2.16386 8.02019 5.27439
+Ar 2.4375 7.11564 2.63663
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+Ar 2.66119 6.64689 4.25191
+Ar 1.34039 7.95856 9.46045
+Ar 0.638036 3.47492 2.92468
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+Ar 8.15407 5.41535 5.72807
+Ar 8.21334 1.55414 0.410748
+Ar 0.965383 5.18773 0.22405
+Ar 5.16908 6.74525 7.37175
+Ar 1.91984 6.70991 3.45872
+Ar 9.21117 2.21656 3.80115
+Ar 0.263397 6.91126 7.62344
+Ar 5.89809 9.25503 9.29698
+Ar 8.31256 9.19236 6.01638
+Ar 4.90817 1.61419 9.76116
+Ar 5.31427 6.98558 6.67049
+Ar 6.10738 6.67965 4.95125
+Ar 4.41313 1.51217 5.02275
+Ar 0.516167 5.22063 3.20642
+Ar 1.07181 3.82969 5.51829
+Ar 9.35252 7.7203 5.13148
+Ar 6.96996 4.07538 4.8685
+Ar 5.34199 2.76647 6.05538
+Ar 5.3049 9.38254 2.35403
+Ar 7.83002 9.20252 6.81491
+Ar 2.3027 1.43684 8.99521
+Ar 0.0481561 9.35936 2.75353
+Ar 9.52431 5.0682 1.2295
+Ar 4.36491 1.07739 7.66175
+Ar 3.44576 2.97064 7.57621
+Ar 0.556062 5.73183 4.85286
+Ar 9.74348 8.64609 4.91841
+Ar 1.62204 1.5958 0.577229
+Ar 3.80608 8.83705 4.24134
+Ar 3.08327 0.601425 8.14416
+Ar 9.01218 7.70046 1.70796
+Ar 8.03268 5.22215 8.61622
+Ar 5.86862 3.89172 8.11895
+Ar 4.20038 5.79863 7.49145
+Ar 1.89549 7.43126 7.18919
+Ar 7.10114 8.7906 3.59379
+Ar 4.16796 0.964286 6.74693
+Ar 8.78192 7.6936 6.35205
+Ar 4.86471 1.13071 3.77485
+Ar 1.2174 0.768218 1.43302
+Ar 2.38019 3.90967 9.75881
+Ar 9.08691 3.624 8.59213
+Ar 0.73511 4.98631 4.83873
+Ar 7.40759 9.32843 3.00122
+Ar 0.80322 9.72476 4.08177
+Ar 8.33474 1.9808 1.29482
+Ar 5.75679 4.40268 5.85675
+Ar 3.82317 6.00133 4.29473
+Ar 9.95401 6.98066 4.0274
+Ar 7.93382 3.74249 0.0960789
+Ar 6.46495 6.44898 7.99035
+Ar 3.895 3.34307 6.93589
+Ar 6.66856 8.54365 3.14699
+Ar 0.055882 9.2083 3.81955
+Ar 2.64133 2.91 8.33648
+Ar 0.486975 4.58046 3.76817
+Ar 6.65973 0.115306 7.94881
+Ar 4.1556 3.20611 5.1459
+Ar 2.31895 4.65007 3.73359
+Ar 2.02449 5.66183 8.31524
+Ar 2.93043 1.81196 3.57526
+Ar 3.6904 4.63059 6.2783
+Ar 0.504816 4.4485 5.95927
+Ar 1.31023 1.04579 6.65308
+Ar 6.58594 9.82032 0.18916
+Ar 9.67723 5.23072 2.78796
+Ar 8.37082 8.34691 6.59888
+Ar 3.49529 5.34876 6.64147
+Ar 4.4237 9.17967 2.76668
+Ar 4.16007 8.36375 9.62535
+Ar 5.35956 8.18107 9.2989
+201
+10 10 10
+Ar 5 5 5
+Ar 9.41429 5.96723 1.26034
+Ar 1.96178 1.62958 8.35997
+Ar 8.38679 6.71648 3.91555
+Ar 1.15607 0.000402252 6.76065
+Ar 5.74346 0.322694 3.51393
+Ar 6.61425 5.7643 0.599598
+Ar 4.42624 1.7642 0.918009
+Ar 5.94159 0.330036 6.90932
+Ar 8.95724 4.34503 6.88594
+Ar 2.72443 9.4712 2.443
+Ar 1.27088 9.61436 8.57156
+Ar 7.82475 0.503933 9.60055
+Ar 1.37093 1.29043 8.24627
+Ar 5.05059 5.26454 1.18397
+Ar 2.77586 3.86707 3.91493
+Ar 1.23444 7.28307 6.48075
+Ar 0.225564 1.05562 1.87979
+Ar 7.19204 6.66364 5.80969
+Ar 2.92091 1.6911 2.23697
+Ar 8.8651 5.79362 3.41848
+Ar 8.34283 7.91982 8.49068
+Ar 1.69961 5.33532 0.731837
+Ar 1.22221 1.646 4.25107
+Ar 4.33928 0.330772 9.29321
+Ar 4.82049 7.9278 2.57524
+Ar 3.80628 2.08123 9.28528
+Ar 5.75853 3.56334 9.07848
+Ar 7.9114 6.98163 0.182512
+Ar 8.94964 6.54629 3.45891
+Ar 3.31292 0.177851 9.14368
+Ar 7.29983 8.31551 8.77797
+Ar 9.4207 3.62191 3.5206
+Ar 7.76393 8.44201 4.93295
+Ar 4.35375 3.52314 3.49157
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+Ar 0.662585 6.06655 0.455302
+Ar 6.15269 8.30356 7.95818
+Ar 1.39862 6.62561 6.55412
+Ar 3.15394 8.24177 9.39585
+Ar 5.43233 1.11412 4.94471
+Ar 8.38086 7.07326 0.312118
+Ar 2.53649 0.759053 7.40906
+Ar 8.15942 5.41765 4.50718
+Ar 7.51151 5.92181 7.85186
+Ar 7.10555 3.05862 6.17287
+Ar 7.5567 5.40458 4.75071
+Ar 9.63023 5.31786 7.23814
+Ar 6.912 9.92735 9.00907
+Ar 7.95664 7.2234 3.61606
+Ar 9.241 3.46742 6.91106
+Ar 9.18526 6.7321 6.4018
+Ar 0.335607 0.545798 3.22315
+Ar 4.10989 4.95178 4.64023
+Ar 0.257601 9.50357 6.47381
+Ar 6.91221 3.51566 7.76956
+Ar 6.40732 7.82074 3.10215
+Ar 6.58686 5.33493 4.12349
+Ar 0.810316 8.97374 1.68291
+Ar 6.83309 3.69023 1.64404
+Ar 3.16752 6.52702 9.623
+Ar 9.13325 2.50114 6.65302
+Ar 3.09547 5.626 6.22655
+Ar 0.534461 2.67939 2.58287
+Ar 1.3382 1.0854 2.32539
+Ar 1.07569 9.16445 6.91985
+Ar 6.23345 5.57655 4.99898
+Ar 1.30606 0.923325 8.32501
+Ar 4.67519 5.87144 1.24814
+Ar 6.30897 4.82189 1.55999
+Ar 4.417 6.44568 2.4819
+Ar 2.42084 7.03939 1.09645
+Ar 3.70313 8.52612 8.49741
+Ar 7.70769 3.09636 0.495322
+Ar 0.972512 5.00882 3.2375
+Ar 8.95248 4.3712 6.68242
+Ar 5.38126 2.83611 6.56177
+Ar 2.56678 9.80051 7.17942
+Ar 9.57243 3.78134 2.90786
+Ar 3.29843 6.68557 4.41728
+Ar 0.218259 8.28149 7.02812
+Ar 9.67462 1.35751 5.62443
+Ar 1.13599 2.56101 2.94841
+Ar 3.36537 1.73273 1.95461
+Ar 8.12074 5.24187 0.126428
+Ar 8.60815 7.13842 5.41895
+Ar 6.08141 0.301105 0.674994
+Ar 1.15614 1.24926 6.24551
+Ar 9.41153 9.64006 0.423335
+Ar 5.55966 1.19081 3.87009
+Ar 5.29934 6.02405 6.22523
+Ar 1.95743 8.56698 5.23103
+Ar 1.80796 6.37007 1.72356
+Ar 1.70758 9.36612 6.38419
+Ar 7.8572 5.94982 8.70784
+Ar 4.91643 0.498908 5.14972
+Ar 4.18991 9.77677 8.19823
+Ar 3.21859 4.83625 2.84171
+Ar 0.688607 3.42104 7.49374
+Ar 5.48419 2.77701 3.19907
+Ar 8.70738 4.91525 0.558806
+Ar 5.33197 4.49476 3.37225
+Ar 4.71252 3.31138 4.4082
+Ar 0.404629 0.600224 7.97146
+Ar 4.53764 4.16302 7.83643
+Ar 1.16774 6.24207 0.506425
+Ar 5.21657 4.92354 9.97963
+Ar 8.85809 7.92615 4.86771
+Ar 3.91723 6.88597 2.4571
+Ar 6.27887 8.9977 4.34358
+Ar 2.95995 7.82431 3.18205
+Ar 0.189582 6.30965 6.21325
+Ar 7.59936 2.45872 3.73097
+Ar 3.09676 7.27781 8.1482
+Ar 1.75211 7.64755 2.45452
+Ar 7.92868 7.25282 8.10704
+Ar 3.75828 5.34332 5.11388
+Ar 6.62039 8.8746 5.44318
+Ar 8.93199 9.92509 1.03459
+Ar 2.47853 6.6554 7.36889
+Ar 1.56431 1.37317 8.81083
+Ar 1.15633 4.46347 7.49972
+Ar 1.58827 3.98829 1.17677
+Ar 4.58509 1.65901 2.97993
+Ar 1.45824 8.59645 0.565773
+Ar 3.39596 5.88183 5.91627
+Ar 4.08822 0.749734 0.784546
+Ar 3.67282 9.02799 3.49711
+201
+10 10 10
+Ar 5 5 5
+Ar 9.32638 8.46415 7.04128
+Ar 5.85511 6.89884 8.72676
+Ar 6.35337 1.14204 4.26061
+Ar 3.01878 6.57658 2.50028
+Ar 7.22296 6.26318 5.31777
+Ar 8.64787 4.7555 5.70671
+Ar 2.75636 6.2 3.44648
+Ar 3.33967 9.89152 6.71102
+Ar 6.66964 6.56723 5.46544
+Ar 5.70994 6.88727 4.27757
+Ar 4.95218 1.34931 7.88221
+Ar 8.89017 7.0467 3.81924
+Ar 9.65378 1.09046 7.43128
+Ar 7.27276 3.29588 3.85178
+Ar 5.17462 9.80023 2.46513
+Ar 7.07896 6.10821 0.652384
+Ar 2.31541 5.07277 8.10589
+Ar 5.36176 5.13101 6.81966
+Ar 5.42323 8.26732 8.77285
+Ar 3.40902 5.47285 2.12994
+Ar 1.99277 2.56626 1.09915
+Ar 7.39626 8.95787 4.95798
+Ar 7.3286 1.73672 9.07582
+Ar 4.66065 1.57242 7.60654
+Ar 1.58056 4.47495 0.451105
+Ar 6.52721 2.78712 3.14609
+Ar 4.96755 9.66246 7.03339
+Ar 2.6169 2.28146 4.42926
+Ar 6.68383 5.07403 9.30541
+Ar 4.73361 7.73 8.13644
+Ar 5.97661 8.95534 2.35521
+Ar 9.92197 8.60754 6.93463
+Ar 1.46844 0.140292 7.88275
+Ar 8.64263 6.5992 2.74569
+Ar 7.26648 7.73561 2.41899
+Ar 3.21287 8.65565 5.50189
+Ar 4.27788 8.2925 2.0917
+Ar 4.0781 0.696113 9.57781
+Ar 2.63583 0.329293 4.43307
+Ar 1.02244 4.10885 7.47824
+Ar 5.94499 7.48499 0.276213
+Ar 8.83232 4.81809 7.60236
+Ar 3.43341 5.28784 2.68409
+Ar 4.64159 1.26526 5.27405
+Ar 7.99585 6.30222 1.43846
+Ar 8.17062 3.6524 5.88803
+Ar 8.80704 9.9479 4.38205
+Ar 3.08834 5.75005 1.1332
+Ar 2.05273 0.14955 3.48944
+Ar 5.67957 6.60963 8.11357
+Ar 2.95403 8.38215 8.78439
+Ar 8.36033 2.12979 5.43785
+Ar 2.27582 9.72205 8.53082
+Ar 7.42342 5.43329 7.22814
+Ar 1.60851 4.15665 0.90036
+Ar 7.5712 9.12766 8.52648
+Ar 8.01764 2.45828 6.33372
+Ar 0.751572 1.66802 4.49406
+Ar 1.1682 3.9631 7.79594
+Ar 1.40697 6.91922 1.37531
+Ar 0.787652 8.06568 9.89541
+Ar 5.95867 7.3147 8.17047
+Ar 8.81987 5.61094 3.09523
+Ar 0.444109 4.14055 0.225379
+Ar 2.75863 4.22176 5.06732
+Ar 1.82178 8.65217 6.98373
+Ar 4.30898 1.02001 3.30756
+Ar 0.886843 5.17852 5.36932
+Ar 5.23681 5.01098 9.60249
+Ar 3.03096 1.35681 3.97292
+Ar 5.75209 5.33632 7.45976
+Ar 0.841178 7.6839 3.23674
+Ar 8.89119 4.2327 8.9636
+Ar 8.55809 5.75731 3.17448
+Ar 8.74989 9.34286 5.45736
+Ar 2.11363 3.75178 6.10912
+Ar 6.61675 7.73438 1.71918
+Ar 8.65195 3.24476 4.72915
+Ar 6.80001 7.74589 5.11699
+Ar 4.99441 1.08682 6.13046
+Ar 4.24946 0.632125 4.12894
+Ar 8.14626 4.22348 4.09298
+Ar 7.56604 2.50556 0.918067
+Ar 0.889306 6.56319 7.46235
+Ar 8.47316 8.34441 4.47634
+Ar 8.86076 2.81727 9.83596
+Ar 2.85896 0.503643 4.73036
+Ar 2.56684 0.893933 4.3238
+Ar 2.48317 4.56926 5.51119
+Ar 9.24292 5.76082 2.07863
+Ar 9.34329 2.6955 3.30857
+Ar 8.20362 8.323 4.64007
+Ar 9.11226 9.78053 1.3633
+Ar 6.70332 2.65596 8.64273
+Ar 6.12083 2.8456 6.06075
+Ar 0.0738348 0.941127 7.51944
+Ar 9.74149 5.24581 6.36146
+Ar 2.19362 8.23467 0.150395
+Ar 2.32179 2.36103 1.76692
+Ar 7.00186 0.274336 0.763714
+Ar 9.06881 9.50671 9.27433
+Ar 5.44073 2.35519 3.73053
+Ar 2.81633 4.09627 6.03291
+Ar 6.98481 3.72114 1.18082
+Ar 0.663977 9.46074 6.63473
+Ar 7.3404 0.155374 1.37274
+Ar 8.66852 1.86053 0.00268855
+Ar 8.00033 1.57468 5.57727
+Ar 6.90661 9.31467 1.59786
+Ar 8.14162 6.22878 7.16533
+Ar 6.40187 6.26951 1.67938
+Ar 7.32473 6.75469 6.08238
+Ar 9.59911 2.2067 8.0399
+Ar 3.85328 2.06563 7.09048
+Ar 6.7099 3.26987 6.65607
+Ar 6.54313 0.31598 0.673569
+Ar 2.77169 3.71831 3.6199
+Ar 9.22578 7.63131 9.46982
+Ar 6.28917 2.07981 5.41282
+Ar 3.60713 4.96975 6.63079
+Ar 7.25654 0.628853 9.13563
+Ar 5.02378 4.65938 0.147183
+Ar 5.89004 3.97444 8.37523
+Ar 4.07743 9.29607 9.00485
+Ar 3.22247 9.9993 8.3042
+Ar 8.65635 7.31274 5.20236
+Ar 2.65815 5.58938 0.660378
+Ar 5.09231 6.39797 0.734078
+Ar 9.81736 0.29183 4.78491
+Ar 6.39791 9.73716 2.36549
+Ar 6.40113 3.76376 7.44771
+Ar 8.55607 1.87086 3.49013
+Ar 3.82068 4.23708 2.61897
+Ar 7.50664 4.1267 7.48966
+Ar 9.49857 2.43128 2.53899
+Ar 6.46878 0.822275 9.97463
+Ar 0.320822 2.06327 7.37228
+Ar 3.9824 2.16138 6.30219
+Ar 1.62722 8.64451 8.31047
+Ar 2.07653 0.197389 7.51473
+Ar 5.47145 8.62328 1.54833
+Ar 5.51335 2.80383 4.02087
+Ar 0.151056 8.79819 1.24172
+Ar 8.64663 3.95113 6.69676
+Ar 9.57518 0.132538 7.56587
+Ar 5.29597 9.32905 3.33414
+Ar 2.81289 6.3253 9.32671
+Ar 3.00047 8.97052 7.58266
+Ar 0.277158 8.19558 3.131
+Ar 6.00439 5.80226 8.50223
+Ar 7.3449 5.7412 2.28458
+Ar 9.40469 4.64862 9.37895
+Ar 2.43846 3.27874 5.79208
+Ar 0.824004 9.02987 4.96538
+Ar 9.77682 8.97234 8.13767
+Ar 0.843702 0.0948343 3.87994
+Ar 3.89538 9.68423 2.79797
+Ar 0.667332 5.84519 0.106384
+Ar 6.28096 4.09654 0.54669
+Ar 8.8619 1.89764 3.70194
+Ar 8.07308 4.24154 7.6229
+Ar 6.45943 3.61877 0.662246
+Ar 9.81094 2.4526 0.863597
+Ar 7.9443 9.86711 6.48045
+Ar 0.375675 3.97811 0.0336385
+Ar 2.82526 4.0949 2.9729
+Ar 7.30361 1.69447 8.88626
+Ar 7.769 3.57749 6.93851
+Ar 2.34534 8.1208 6.23809
+Ar 3.62436 4.5498 8.45325
+Ar 3.39044 3.14014 6.28055
+Ar 5.60161 6.28767 6.78687
+Ar 6.32521 7.75995 1.42974
+Ar 4.29727 4.14315 3.9549
+Ar 2.02474 9.85011 0.762564
+Ar 3.31754 7.82052 9.50162
+Ar 4.59367 5.76736 1.94982
+Ar 0.49881 3.50696 1.55216
+Ar 1.93364 8.66502 3.0701
+Ar 2.79739 5.75565 5.20045
+Ar 1.82385 3.42316 3.06889
+Ar 2.59135 2.89303 3.12848
+Ar 4.48493 8.20839 8.42714
+Ar 4.58898 7.02993 2.08607
+Ar 9.72381 8.04414 7.7794
+Ar 6.01324 4.50938 9.07642
+Ar 0.414177 1.0696 6.68746
+Ar 3.48803 3.25255 5.59301
+Ar 5.20439 0.118259 7.58607
+Ar 5.4738 8.18362 2.18294
+Ar 0.706655 6.75092 2.79468
+Ar 9.06681 5.92439 1.14843
+Ar 3.84637 6.00339 9.04592
+Ar 0.375282 7.36193 1.93368
+Ar 7.38577 2.56755 2.86569
+Ar 5.97016 0.543218 9.86781
+Ar 2.90658 0.925054 7.38369
+Ar 5.92301 8.00257 9.19024
+Ar 9.52013 4.76909 4.09355
+Ar 7.89762 5.21967 6.92374
diff --git a/src/adjmat/DFSBase.h b/src/adjmat/DFSBase.h
index 1a968ab8605d9a90901b53e627c22739b65e26d4..8e107f61846d923cbcc977367da76cd2cabfa861 100644
--- a/src/adjmat/DFSBase.h
+++ b/src/adjmat/DFSBase.h
@@ -53,8 +53,6 @@ private:
protected:
/// Get the number of clusters that have been found
unsigned getNumberOfClusters() const ;
-/// Get the atoms in one of the clusters
- void retrieveAtomsInCluster( const unsigned& clust, std::vector<unsigned>& myatoms ) const ;
/// Do the clustering of the dat
void performClustering();
public:
@@ -64,6 +62,8 @@ public:
explicit DFSBase(const ActionOptions&);
/// This checks whether derivatives can be computed given the base multicolvar
void turnOnDerivatives();
+/// Get the atoms in one of the clusters
+ virtual void retrieveAtomsInCluster( const unsigned& clust, std::vector<unsigned>& myatoms ) const ;
};
inline
diff --git a/src/adjmat/DFSOutput.cpp b/src/adjmat/DFSOutput.cpp
index e90a6b9d482cc359e62bf00bcf6ccf866fbad224..000317c2aa8b96604ddd3ae56766c4b32a4e00d0 100644
--- a/src/adjmat/DFSOutput.cpp
+++ b/src/adjmat/DFSOutput.cpp
@@ -40,7 +40,6 @@ private:
OFile ofile;
DFSBase* myclusters;
unsigned clustr;
- double rcut_surf2;
public:
static void registerKeywords( Keywords& keys );
explicit DFSOutput(const ActionOptions&);
@@ -58,8 +57,6 @@ void DFSOutput::registerKeywords( Keywords& keys ){
keys.add("compulsory","CLUSTER","1","which cluster would you like to look at 1 is the largest cluster, 2 is the second largest, 3 is the the third largest and so on");
keys.add("compulsory","STRIDE","1","the frequency with which you would like to output the atoms in the cluster");
keys.add("compulsory","FILE","the name of the file on which to output the details of the cluster");
- keys.add("optional","RCUT_SURF","you also have the option to find the atoms on the surface of the cluster. An atom must be within this distance of one of the atoms "
- "of the cluster in order to be considered a surface atom");
}
DFSOutput::DFSOutput(const ActionOptions& ao):
@@ -83,48 +80,14 @@ myclusters(NULL)
if( clustr<1 ) error("cannot look for a cluster larger than the largest cluster");
if( clustr>myclusters->getNumberOfNodes() ) error("cluster selected is invalid - too few atoms in system");
log.printf(" outputting atoms in %u th largest cluster found by %s \n",clustr,matname[0].c_str() );
-
- // Read in stuff for finding nearest neighbours
- double rcut_surf=0; parse("RCUT_SURF",rcut_surf);
- if( rcut_surf>0 ) log.printf(" outputting surface atoms that are within %f of the cluster atoms \n",rcut_surf);
- rcut_surf2=rcut_surf*rcut_surf;
}
void DFSOutput::update(){
std::vector<unsigned> myatoms; myclusters->retrieveAtomsInCluster( clustr, myatoms );
- if( rcut_surf2>0 ){
- // Find the atoms in the clusters
- std::vector<bool> atoms( myclusters->getNumberOfNodes(), false );
- for(unsigned i=0;i<myatoms.size();++i){
- for(unsigned j=0;j<myclusters->getNumberOfNodes();++j){
- double dist2=myclusters->getSeparation( myclusters->getPosition(myatoms[i]), myclusters->getPosition(j)).modulo2();
- if( dist2<rcut_surf2 ) atoms[j]=true;
- }
- }
-
- // Count the number of atoms
- unsigned nats=0;
- for(unsigned i=0;i<myclusters->getNumberOfNodes();++i){
- if( atoms[i] ) nats++;
- }
-
- ofile.printf("CLUSTERING RESULTS AT TIME %f : NUMBER OF ATOMS IN %u TH LARGEST CLUSTER EQUALS %u \n",getTime(),clustr,static_cast<unsigned>(myatoms.size()));
- ofile.printf("INDICES OF ATOMS : ");
- for(unsigned i=0;i<myatoms.size();++i) ofile.printf("%d ",(myclusters->getAbsoluteIndexOfCentralAtom(myatoms[i])).index());
- ofile.printf("\n");
- ofile.printf("NUMBER OF ATOMS INCLUDING SURFACE ATOMS EQUALS %u \n",nats);
- ofile.printf("INDICES OF ATOMS : ");
- for(unsigned i=0;i<myclusters->getNumberOfNodes();++i){
- if( atoms[i] ) ofile.printf("%d ",(myclusters->getAbsoluteIndexOfCentralAtom(i)).index());
- }
- ofile.printf("\n");
- } else {
- ofile.printf("CLUSTERING RESULTS AT TIME %f : NUMBER OF ATOMS IN %u TH LARGEST CLUSTER EQUALS %u \n",getTime(),clustr,static_cast<unsigned>(myatoms.size()) );
- ofile.printf("INDICES OF ATOMS : ");
- for(unsigned i=0;i<myatoms.size();++i) ofile.printf("%d ",(myclusters->getAbsoluteIndexOfCentralAtom(myatoms[i])).index());
- ofile.printf("\n");
- }
-
+ ofile.printf("CLUSTERING RESULTS AT TIME %f : NUMBER OF ATOMS IN %u TH LARGEST CLUSTER EQUALS %u \n",getTime(),clustr,static_cast<unsigned>(myatoms.size()) );
+ ofile.printf("INDICES OF ATOMS : ");
+ for(unsigned i=0;i<myatoms.size();++i) ofile.printf("%d ",(myclusters->getAbsoluteIndexOfCentralAtom(myatoms[i])).index());
+ ofile.printf("\n");
}
}
diff --git a/src/adjmat/DFSSurfaceAtoms.cpp b/src/adjmat/DFSSurfaceAtoms.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6f295325d0c2bbde34d7241eb7704375b8309f6e
--- /dev/null
+++ b/src/adjmat/DFSSurfaceAtoms.cpp
@@ -0,0 +1,126 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2014,2015 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "DFSBase.h"
+#include "AdjacencyMatrixVessel.h"
+#include "core/ActionRegister.h"
+
+//+PLUMEDOC MATRIXF DFSCLUSTERING_WITHSURFACE
+/*
+Find the various connected components in an adjacency matrix and then output average
+properties of the atoms in those connected components.
+
+\par Examples
+
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace adjmat {
+
+class DFSBasicWithSurface : public DFSBase {
+private:
+/// The cluster we are looking for
+ unsigned clustr;
+/// The cutoff for surface atoms
+ double rcut_surf2;
+public:
+/// Create manual
+ static void registerKeywords( Keywords& keys );
+/// Constructor
+ explicit DFSBasicWithSurface(const ActionOptions&);
+/// Do the calculation
+ void calculate();
+///
+ void retrieveAtomsInCluster( const unsigned& clust, std::vector<unsigned>& myatoms ) const ;
+/// We can use ActionWithVessel to run all the calculation
+ void performTask( const unsigned& , const unsigned& , MultiValue& ) const {}
+};
+
+PLUMED_REGISTER_ACTION(DFSBasicWithSurface,"DFSCLUSTERING_WITHSURFACE")
+
+void DFSBasicWithSurface::registerKeywords( Keywords& keys ){
+ DFSBase::registerKeywords( keys );
+ keys.add("compulsory","CLUSTER","1","which cluster would you like to look at 1 is the largest cluster, 2 is the second largest, 3 is the the third largest and so on.");
+ keys.add("compulsory","RCUT_SURF","you also have the option to find the atoms on the surface of the cluster. An atom must be within this distance of one of the atoms "
+ "of the cluster in order to be considered a surface atom");
+}
+
+DFSBasicWithSurface::DFSBasicWithSurface(const ActionOptions&ao):
+Action(ao),
+DFSBase(ao)
+{
+ // Find out which cluster we want
+ parse("CLUSTER",clustr);
+
+ if( clustr<1 ) error("cannot look for a cluster larger than the largest cluster");
+ if( clustr>getNumberOfNodes() ) error("cluster selected is invalid - too few atoms in system");
+
+ // Setup switching function for surface atoms
+ double rcut_surf; parse("RCUT_SURF",rcut_surf);
+ if( rcut_surf>0 ) log.printf(" counting surface atoms that are within %f of the cluster atoms \n",rcut_surf);
+ rcut_surf2=rcut_surf*rcut_surf;
+
+ // Create the task list
+ for(unsigned i=0;i<getNumberOfNodes();++i) addTaskToList(i);
+
+ // Setup the various things this will calculate
+ readVesselKeywords();
+
+ // Create the value
+ addValue(); setNotPeriodic();
+}
+
+void DFSBasicWithSurface::retrieveAtomsInCluster( const unsigned& clust, std::vector<unsigned>& myatoms ) const {
+ std::vector<unsigned> tmpat; DFSBase::retrieveAtomsInCluster( clust, tmpat );
+ // Find the atoms in the the clusters
+ std::vector<bool> atoms( getNumberOfNodes(), false );
+ for(unsigned i=0;i<tmpat.size();++i){
+ for(unsigned j=0;j<getNumberOfNodes();++j){
+ double dist2=getSeparation( getPosition(tmpat[i]), getPosition(j)).modulo2();
+ if( dist2<rcut_surf2 ){ atoms[j]=true; }
+ }
+ }
+ unsigned nsurf_at=0;
+ for(unsigned j=0;j<getNumberOfNodes();++j){
+ if( atoms[j] ) nsurf_at++;
+ }
+ myatoms.resize( nsurf_at + tmpat.size() );
+ for(unsigned i=0;i<tmpat.size();++i) myatoms[i]=tmpat[i];
+ unsigned nn=tmpat.size();
+ for(unsigned j=0;j<getNumberOfNodes();++j){
+ if( atoms[j] ){ myatoms[nn]=j; nn++; }
+ }
+ plumed_assert( nn==myatoms.size() );
+}
+
+void DFSBasicWithSurface::calculate(){
+ // Do the clustring
+ performClustering();
+ // Retrieve the atoms in the largest cluster
+ std::vector<unsigned> myatoms; retrieveAtomsInCluster( clustr, myatoms );
+ // The size of the cluster
+ setValue( myatoms.size() );
+}
+
+}
+}
diff --git a/src/adjmat/HbondMatrix.cpp b/src/adjmat/HbondMatrix.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..3f586f0c0708bc0a29fd30086f8811dfbadeb596
--- /dev/null
+++ b/src/adjmat/HbondMatrix.cpp
@@ -0,0 +1,235 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2013-2015 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "AdjacencyMatrixBase.h"
+#include "multicolvar/AtomValuePack.h"
+#include "core/ActionRegister.h"
+#include "tools/SwitchingFunction.h"
+#include "tools/HistogramBead.h"
+#include "tools/Angle.h"
+#include "tools/Matrix.h"
+
+//+PLUMEDOC MATRIX HBOND_MATRIX
+/*
+Adjacency matrix in which two atoms are adjacent if there is a hydrogen bond between them.
+
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+
+namespace PLMD {
+namespace adjmat {
+
+class HBondMatrix : public AdjacencyMatrixBase {
+private:
+ unsigned ndonor_types;
+/// switching function
+ Matrix<SwitchingFunction> distanceOOSwitch;
+ Matrix<SwitchingFunction> distanceOHSwitch;
+ Matrix<SwitchingFunction> angleSwitch;
+public:
+/// Create manual
+ static void registerKeywords( Keywords& keys );
+/// Constructor
+ explicit HBondMatrix(const ActionOptions&);
+/// Create the ith, ith switching function
+ void setupConnector( const unsigned& id, const unsigned& i, const unsigned& j, const std::string& desc );
+/// This actually calculates the value of the contact function
+ void calculateWeight( const unsigned& taskCode, multicolvar::AtomValuePack& myatoms ) const ;
+/// This does nothing
+ double compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const ;
+///
+ double calculateForThree( const unsigned& iat, const unsigned& ano, const unsigned& dno, const Vector& ood,
+ const double& ood_df , const double& ood_sw, multicolvar::AtomValuePack& myatoms ) const ;
+};
+
+PLUMED_REGISTER_ACTION(HBondMatrix,"HBOND_MATRIX")
+
+void HBondMatrix::registerKeywords( Keywords& keys ){
+ AdjacencyMatrixBase::registerKeywords( keys );
+ keys.add("atoms-1","ATOMS","The list of atoms which can be part of a hydrogen bond. When this command is used the set of atoms that can donate a "
+ "hydrogen bond is assumed to be the same as the set of atoms that can form hydrogen bonds. The atoms involved must be specified"
+ "as a list of labels of \\ref mcolv or labels of a \\ref multicolvarfunction actions. If you would just like to use "
+ "the atomic positions you can use a \\ref DENSITY command to specify a group of atoms. Specifying your atomic positions using labels of "
+ "other \\ref mcolv or \\ref multicolvarfunction commands is useful, however, as you can then exploit a much wider "
+ "variety of functions of the contact matrix as described in \\ref contactmatrix");
+ keys.add("atoms-2","DONORS","The list of atoms which can donate a hydrogen bond. The atoms involved must be specified "
+ "as a list of labels of \\ref mcolv or labels of a \\ref multicolvarfunction actions. If you would just like to use "
+ "the atomic positions you can use a \\ref DENSITY command to specify a group of atoms. Specifying your atomic positions using labels of "
+ "other \\ref mcolv or \\ref multicolvarfunction commands is useful, however, as you can then exploit a much wider "
+ "variety of functions of the contact matrix as described in \\ref contactmatrix");
+ keys.add("atoms-2","ACCEPTORS","The list of atoms which can accept a hydrogen bond. The atoms involved must be specified "
+ "as a list of labels of \\ref mcolv or labels of a \\ref multicolvarfunction actions. If you would just like to use "
+ "the atomic positions you can use a \\ref DENSITY command to specify a group of atoms. Specifying your atomic positions using labels of "
+ "other \\ref mcolv or \\ref multicolvarfunction commands is useful, however, as you can then exploit a much wider "
+ "variety of functions of the contact matrix as described in \\ref contactmatrix");
+ keys.add("atoms","HYDROGENS","The list of hydrogen atoms that can form part of a hydrogen bond. The atoms must be specified using a comma separated list, "
+ "an index range or by using a \\ref GROUP");
+ keys.add("numbered","SWITCH","The \\ref switchingfunction that specifies how close a pair of atoms must be together for there to be a hydrogen bond between them");
+ keys.add("numbered","HSWITCH","The \\ref switchingfunction that specifies how close the hydrogen must be to the donor atom of the hydrogen bond for it to be "
+ "considered a hydrogen bond");
+ keys.add("numbered","ASWITCH","A \\ref switchingfunction that is used to specify what the angle between the vector connecting the donor atom to the acceptor atom and "
+ "the vector connecting the donor atom to the hydrogen must be in order for it considered to be a hydrogen bond");
+ keys.use("SUM");
+}
+
+HBondMatrix::HBondMatrix( const ActionOptions& ao ):
+Action(ao),
+AdjacencyMatrixBase(ao)
+{
+ bool donors_eq_accept=false;
+ std::vector<unsigned> dims(3); std::vector<AtomNumber> all_atoms, atoms;
+ bool check=parseAtomList("DONORS",-1,atoms);
+ if( check ){
+ if( atoms.size()>0 ){
+ plumed_assert( colvar_label.size()==0 );
+ dims[0]=atoms.size(); ndonor_types=0;
+ } else {
+ dims[0]=colvar_label.size();
+ ndonor_types=getNumberOfNodeTypes();
+ }
+ for(unsigned i=0;i<atoms.size();++i) all_atoms.push_back( atoms[i] );
+ parseAtomList("ACCEPTORS",-1,atoms);
+ for(unsigned i=0;i<atoms.size();++i) all_atoms.push_back( atoms[i] );
+ if( atoms.size()>0 ){
+ plumed_assert( colvar_label.size()==0 ); dims[1]=atoms.size();
+ if( ndonor_types==0 ){ distanceOOSwitch.resize( 1, 1 ); distanceOHSwitch.resize( 1, 1 ); angleSwitch.resize( 1, 1 ); }
+ else { distanceOOSwitch.resize( ndonor_types, 1 ); distanceOHSwitch.resize( 1, 1 ); angleSwitch.resize( 1, 1 ); }
+ } else {
+ dims[1]=colvar_label.size()-dims[0];
+ distanceOOSwitch.resize( ndonor_types, getNumberOfNodeTypes()-ndonor_types );
+ distanceOHSwitch.resize( ndonor_types, getNumberOfNodeTypes()-ndonor_types );
+ angleSwitch.resize( ndonor_types, getNumberOfNodeTypes()-ndonor_types );
+ }
+ } else {
+ parseAtomList("ATOMS",-1,atoms); ndonor_types=0;
+ distanceOOSwitch.resize( getNumberOfNodeTypes(), getNumberOfNodeTypes() );
+ distanceOHSwitch.resize( getNumberOfNodeTypes(), getNumberOfNodeTypes() );
+ angleSwitch.resize( getNumberOfNodeTypes(), getNumberOfNodeTypes() );
+ if( atoms.size()>0 ){
+ plumed_assert( colvar_label.size()==0 ); dims[0]=dims[1]=atoms.size();
+ } else {
+ dims[0]=dims[1]=colvar_label.size();
+ }
+ for(unsigned i=0;i<atoms.size();++i) all_atoms.push_back( atoms[i] );
+ donors_eq_accept=true;
+ }
+
+ parseAtomList("HYDROGENS",-1,atoms); dims[2]=atoms.size();
+ if( atoms.size()==0 ) error("no hydrogen atoms were specified");
+ log.printf(" involving hydrogen atoms : ");
+ for(unsigned i=0;i<atoms.size();++i){ all_atoms.push_back( atoms[i] ); log.printf("%d ",atoms[i].serial() ); }
+ log.printf("\n");
+
+ parseConnectionDescriptions("SWITCH",ndonor_types);
+ parseConnectionDescriptions("HSWITCH",ndonor_types);
+ parseConnectionDescriptions("ASWITCH",ndonor_types);
+
+ // Find the largest sf cutoff
+ double sfmax=distanceOOSwitch(0,0).get_dmax();
+ for(unsigned i=0;i<getNumberOfNodeTypes();++i){
+ for(unsigned j=0;j<getNumberOfNodeTypes();++j){
+ double tsf=distanceOOSwitch(i,j).get_dmax();
+ if( tsf>sfmax ) sfmax=tsf;
+ }
+ }
+ // Set the link cell cutoff
+ setLinkCellCutoff( sfmax );
+
+ // And request the atoms involved in this colvar
+ requestAtoms( all_atoms, false, donors_eq_accept, dims );
+}
+
+void HBondMatrix::setupConnector( const unsigned& id, const unsigned& i, const unsigned& j, const std::string& desc ){
+ plumed_assert( id<3 );
+ if( id==0 ){
+ std::string errors; distanceOOSwitch(j,i).set(desc,errors);
+ if( errors.length()!=0 ) error("problem reading switching function description " + errors);
+ if( j!=i) distanceOOSwitch(i,j).set(desc,errors);
+ log.printf(" atoms of type %d and %d must be within %s\n",i+1,j+1,(distanceOOSwitch(i,j).description()).c_str() );
+ } else if( id==1 ){
+ std::string errors; distanceOHSwitch(j,i).set(desc,errors);
+ if( errors.length()!=0 ) error("problem reading switching function description " + errors);
+ if( j!=i) distanceOHSwitch(i,j).set(desc,errors);
+ log.printf(" for atoms of type %d and %d the OH distance must be less than %s \n",i+1,j+1,(distanceOHSwitch(i,j).description()).c_str() );
+ } else if( id==2 ){
+ std::string errors; angleSwitch(j,i).set(desc,errors);
+ if( errors.length()!=0 ) error("problem reading switching function description " + errors);
+ if( j!=i) angleSwitch(i,j).set(desc,errors);
+ log.printf(" for atoms of type %d and %d the OOH angle must be less than %s \n",i+1,j+1,(angleSwitch(i,j).description()).c_str() );
+ }
+}
+
+void HBondMatrix::calculateWeight( const unsigned& taskCode, multicolvar::AtomValuePack& myatoms ) const {
+ Vector distance = getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) );
+ if( distance.modulo()<distanceOOSwitch( getBaseColvarNumber( myatoms.getIndex(0) ), getBaseColvarNumber( myatoms.getIndex(1) ) ).get_dmax() ){
+ myatoms.setValue(0,1);
+ } else {
+ myatoms.setValue(0,0);
+ }
+}
+
+double HBondMatrix::compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const {
+ Vector ood = getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) ); double ood_l = ood.modulo(); // acceptor - donor
+ double ood_df, ood_sw=distanceOOSwitch( getBaseColvarNumber( myatoms.getIndex(0) ),
+ getBaseColvarNumber( myatoms.getIndex(1) ) ).calculate( ood_l, ood_df );
+
+ // Get the base colvar numbers
+ unsigned ano, dno = getBaseColvarNumber( myatoms.getIndex(0) );
+ if( ndonor_types==0 ) ano = getBaseColvarNumber( myatoms.getIndex(1) );
+ else ano = getBaseColvarNumber( myatoms.getIndex(1) ) - ndonor_types;
+
+ double value=0;
+ if( myatoms.getNumberOfAtoms()>3 ){
+ for(unsigned i=2;i<myatoms.getNumberOfAtoms();++i) value+=calculateForThree( i, ano, dno, ood, ood_df, ood_sw, myatoms );
+ } else {
+ plumed_dbg_assert( myatoms.getNumberOfAtoms()==3 );
+ value=calculateForThree( 2, ano, dno, ood, ood_df, ood_sw, myatoms );
+ }
+ return value;
+}
+
+double HBondMatrix::calculateForThree( const unsigned& iat, const unsigned& ano, const unsigned& dno, const Vector& ood,
+ const double& ood_df , const double& ood_sw, multicolvar::AtomValuePack& myatoms ) const {
+ Vector ohd=getSeparation( myatoms.getPosition(0), myatoms.getPosition(2) ); double ohd_l=ohd.modulo();
+ double ohd_df, ohd_sw=distanceOHSwitch( getBaseColvarNumber( myatoms.getIndex(0) ),
+ getBaseColvarNumber( myatoms.getIndex(1) ) ).calculate( ohd_l, ohd_df );
+
+ Angle a; Vector ood_adf, ohd_adf; double angle=a.compute( ood, ohd, ood_adf, ohd_adf );
+ double angle_df, angle_sw=angleSwitch( getBaseColvarNumber( myatoms.getIndex(0) ),
+ getBaseColvarNumber( myatoms.getIndex(1) ) ).calculate( angle, angle_df );
+
+ if( !doNotCalculateDerivatives() ){
+ addAtomDerivatives( 1, 0, angle_sw*ohd_sw*(-ood_df)*ood + angle_sw*ood_sw*(-ohd_df)*ohd + ood_sw*ohd_sw*angle_df*angle*(-ood_adf-ohd_adf), myatoms );
+ addAtomDerivatives( 1, 1, angle_sw*ohd_sw*(+ood_df)*ood + ood_sw*ohd_sw*angle_df*angle*ood_adf, myatoms );
+ addAtomDerivatives( 1, 2, angle_sw*ood_sw*(+ohd_df)*ohd + ood_sw*ohd_sw*angle_df*angle*ohd_adf, myatoms );
+ myatoms.addBoxDerivatives( 1, angle_sw*ohd_sw*(-ood_df)*Tensor(ood,ood) + angle_sw*ood_sw*(-ohd_df)*Tensor(ohd,ohd)
+ -ood_sw*ohd_sw*angle_df*angle*(Tensor(ood,ood_adf)+Tensor(ohd,ohd_adf)) );
+ }
+ return ood_sw*ohd_sw*angle_sw;
+}
+
+}
+}
+
diff --git a/src/analysis/Commit.cpp b/src/analysis/Commit.cpp
index 76039312e7bd4bde0c1ad5d94c133f92a6316ed7..be4c23c95db03e37190b558f9f5ca58567054a39 100644
--- a/src/analysis/Commit.cpp
+++ b/src/analysis/Commit.cpp
@@ -80,6 +80,7 @@ void Committor::registerKeywords( Keywords& keys ){
keys.use("ARG");
keys.add("numbered", "BASIN_LL","List of lower limits for basin #");
keys.add("numbered", "BASIN_UL","List of upper limits for basin #");
+ keys.reset_style("BASIN_LL","compulsory"); keys.reset_style("BASIN_UL","compulsory");
keys.add("compulsory","STRIDE","1","the frequency with which the CVs are analysed");
keys.add("optional","FILE","the name of the file on which to output the reached basin");
keys.add("optional","FMT","the format that should be used to output real numbers");
diff --git a/src/multicolvar/VolumeInSphere.cpp b/src/multicolvar/VolumeInSphere.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..426496feeabdcf7c75fa2044797594dd94fbdc8f
--- /dev/null
+++ b/src/multicolvar/VolumeInSphere.cpp
@@ -0,0 +1,114 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Copyright (c) 2015 The plumed team
+ (see the PEOPLE file at the root of the distribution for a list of names)
+
+ See http://www.plumed-code.org for more information.
+
+ This file is part of plumed, version 2.
+
+ plumed is free software: you can redistribute it and/or modify
+ it under the terms of the GNU Lesser General Public License as published by
+ the Free Software Foundation, either version 3 of the License, or
+ (at your option) any later version.
+
+ plumed is distributed in the hope that it will be useful,
+ but WITHOUT ANY WARRANTY; without even the implied warranty of
+ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ GNU Lesser General Public License for more details.
+
+ You should have received a copy of the GNU Lesser General Public License
+ along with plumed. If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "core/ActionRegister.h"
+#include "tools/Pbc.h"
+#include "tools/SwitchingFunction.h"
+#include "ActionVolume.h"
+
+//+PLUMEDOC MCOLVARF INSPHERE
+/*
+This quantity can be used to calculate functions of the distribution of collective
+variables for the atoms that lie in a particular, user-specified part of of the cell.
+
+Each of the base quantities calculated by a multicolvar can can be assigned to a particular point in three
+dimensional space. For example, if we have the coordination numbers for all the atoms in the
+system each coordination number can be assumed to lie on the position of the central atom.
+Because each base quantity can be assigned to a particular point in space we can calculate functions of the
+distribution of base quantities in a particular part of the box by using:
+
+\f[
+\overline{s}_{\tau} = \frac{ \sum_i f(s_i) w(x_i,y_i,z_i) }{ \sum_i w(x_i,y_i,z_i) }
+\f]
+
+where the sum is over the collective variables, \f$s_i\f$, each of which can be thought to be at \f$ (x_i,y_i,z_i)\f$.
+The function \f$ w(x_i,y_i,z_i) \f$ measures whether or not the system is in the subregion of interest. It
+is equal to:
+
+\f[
+w(x_i,y_i,z_i) =
+\f]
+
+where \f$\sigma\f$ is a \ref switchingfunction.
+The function \f$(s_i)\f$ can be any of the usual LESS_THAN, MORE_THAN, WITHIN etc that are used in all other multicolvars.
+
+When INCYLINDER is used with the \ref DENSITY action the number of atoms in the specified region is calculated
+
+\par Examples
+
+*/
+//+ENDPLUMEDOC
+
+namespace PLMD {
+namespace multicolvar {
+
+class VolumeInSphere : public ActionVolume {
+private:
+ Vector origin;
+ SwitchingFunction switchingFunction;
+public:
+ static void registerKeywords( Keywords& keys );
+ explicit VolumeInSphere(const ActionOptions& ao);
+ void setupRegions();
+ double calculateNumberInside( const Vector& cpos, Vector& derivatives, Tensor& vir, std::vector<Vector>& refders ) const ;
+};
+
+PLUMED_REGISTER_ACTION(VolumeInSphere,"INSPHERE")
+
+void VolumeInSphere::registerKeywords( Keywords& keys ){
+ ActionVolume::registerKeywords( keys );
+ keys.add("atoms","ATOM","the atom whose vicinity we are interested in examining");
+ keys.add("compulsory","RADIUS","the switching function that tells us the extent of the sphereical region of interest");
+ keys.remove("SIGMA");
+}
+
+VolumeInSphere::VolumeInSphere(const ActionOptions& ao):
+Action(ao),
+ActionVolume(ao)
+{
+ std::vector<AtomNumber> atom;
+ parseAtomList("ATOM",atom);
+ if( atom.size()!=1 ) error("should only be one atom specified");
+ log.printf(" center of sphere is at position of atom : %d\n",atom[0].serial() );
+
+ std::string sw, errors; parse("RADIUS",sw);
+ if(sw.length()==0) error("missing RADIUS keyword");
+ switchingFunction.set(sw,errors);
+ if( errors.length()!=0 ) error("problem reading RADIUS keyword : " + errors );
+ log.printf(" radius of sphere is given by %s \n", ( switchingFunction.description() ).c_str() );
+
+ checkRead(); requestAtoms(atom);
+}
+
+void VolumeInSphere::setupRegions(){ }
+
+double VolumeInSphere::calculateNumberInside( const Vector& cpos, Vector& derivatives, Tensor& vir, std::vector<Vector>& refders ) const {
+ // Calculate position of atom wrt to origin
+ Vector fpos=pbcDistance( getPosition(0), cpos );
+ double dfunc, value = switchingFunction.calculateSqr( fpos.modulo2(), dfunc );
+ derivatives.zero(); derivatives = dfunc*fpos; refders[0] = -derivatives;
+ // Add a virial contribution
+ vir -= Tensor(fpos,derivatives);
+ return value;
+}
+
+}
+}
diff --git a/src/tools/Keywords.cpp b/src/tools/Keywords.cpp
index 58dd829fa45275782b1cbbc594d0b336d6416ab1..1e5a51e06b935d607ae626995e671b21d6acadde 100644
--- a/src/tools/Keywords.cpp
+++ b/src/tools/Keywords.cpp
@@ -402,7 +402,7 @@ void Keywords::print_html() const {
}
nkeys=0;
for(unsigned i=0;i<keys.size();++i){
- if ( (types.find(keys[i])->second).isFlag() ) nkeys++;
+ if ( (types.find(keys[i])->second).isFlag() || (types.find(keys[i])->second).isOptional() || (types.find(keys[i])->second).isVessel() ) nkeys++;
}
if( nkeys>0 ){
if(isaction) std::cout<<"\\par Options\n\n";