diff --git a/regtest/rt0/config b/regtest/rt0/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt0/config +++ b/regtest/rt0/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt1/config b/regtest/rt1/config index d343ccfdcc3347b050e2b6a437f924232d122488..5d23ac2706052ce3d646fe9dcaca91b5add02838 100644 --- a/regtest/rt1/config +++ b/regtest/rt1/config @@ -3,4 +3,4 @@ # to avoid problems with the numerical derivatives (it is exactly at the border between # two images) type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +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/rt10-restart/config b/regtest/rt10-restart/config index 61c0c5213ce6c67349450dfec4399eafc78fedf6..3fb0633c89b025333535c3f3e5f4095ea6b5802b 100644 --- a/regtest/rt10-restart/config +++ b/regtest/rt10-restart/config @@ -1,5 +1,5 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --box 5.0388,5.0388,5.0388" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt10/config b/regtest/rt10/config index 61c0c5213ce6c67349450dfec4399eafc78fedf6..3fb0633c89b025333535c3f3e5f4095ea6b5802b 100644 --- a/regtest/rt10/config +++ b/regtest/rt10/config @@ -1,5 +1,5 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --box 5.0388,5.0388,5.0388" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt11/config b/regtest/rt11/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt11/config +++ b/regtest/rt11/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt12/config b/regtest/rt12/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt12/config +++ b/regtest/rt12/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt14/config b/regtest/rt14/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt14/config +++ b/regtest/rt14/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt15/config b/regtest/rt15/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt15/config +++ b/regtest/rt15/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt16/config b/regtest/rt16/config index 58d92c33768af3a35f825abda6cfa00965b744be..3a2ef6fb43e2f480b7001bca450b647810a4dfd7 100644 --- a/regtest/rt16/config +++ b/regtest/rt16/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f --pdb test.pdb" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt17/config b/regtest/rt17/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt17/config +++ b/regtest/rt17/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt18/config b/regtest/rt18/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt18/config +++ b/regtest/rt18/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt19-mpi/config b/regtest/rt19-mpi/config index 36dba8dbcceac5f0abab987fe918ba0f43185775..982ff73fda62a66db6713d807586d317fbba8769 100644 --- a/regtest/rt19-mpi/config +++ b/regtest/rt19-mpi/config @@ -1,5 +1,5 @@ mpiprocs=4 type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt19/config b/regtest/rt19/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt19/config +++ b/regtest/rt19/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt2/config b/regtest/rt2/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt2/config +++ b/regtest/rt2/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt20-mpi/config b/regtest/rt20-mpi/config index 36dba8dbcceac5f0abab987fe918ba0f43185775..982ff73fda62a66db6713d807586d317fbba8769 100644 --- a/regtest/rt20-mpi/config +++ b/regtest/rt20-mpi/config @@ -1,5 +1,5 @@ mpiprocs=4 type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt20/config b/regtest/rt20/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt20/config +++ b/regtest/rt20/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt21/config b/regtest/rt21/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt21/config +++ b/regtest/rt21/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt22/config b/regtest/rt22/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt22/config +++ b/regtest/rt22/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt26/config b/regtest/rt26/config index 0a8ccbb180dc4eb5ab9c57e1c4597c9bb5f64ca1..7ced0638ea58b4d84c6c9c195d817312d48a023b 100644 --- a/regtest/rt26/config +++ b/regtest/rt26/config @@ -1,3 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt27/config b/regtest/rt27/config index 0a8ccbb180dc4eb5ab9c57e1c4597c9bb5f64ca1..7ced0638ea58b4d84c6c9c195d817312d48a023b 100644 --- a/regtest/rt27/config +++ b/regtest/rt27/config @@ -1,3 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt3/config b/regtest/rt3/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt3/config +++ b/regtest/rt3/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt30/config b/regtest/rt30/config index 980c469ec9e4909c30ee4de6fe48dd48b90e41ac..ee7a7413c8137fa91c186a2e3aa5dc8157a1d81b 100644 --- a/regtest/rt30/config +++ b/regtest/rt30/config @@ -1,2 +1,2 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" diff --git a/regtest/rt31/config b/regtest/rt31/config index 980c469ec9e4909c30ee4de6fe48dd48b90e41ac..ee7a7413c8137fa91c186a2e3aa5dc8157a1d81b 100644 --- a/regtest/rt31/config +++ b/regtest/rt31/config @@ -1,2 +1,2 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" diff --git a/regtest/rt32/config b/regtest/rt32/config index 980c469ec9e4909c30ee4de6fe48dd48b90e41ac..ee7a7413c8137fa91c186a2e3aa5dc8157a1d81b 100644 --- a/regtest/rt32/config +++ b/regtest/rt32/config @@ -1,2 +1,2 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" diff --git a/regtest/rt33/config b/regtest/rt33/config index b3efe6c3cf629df35e355461ce9d6425824d8a92..e8f9bb729d24ff909dc260ae6348a56552afeeca 100644 --- a/regtest/rt33/config +++ b/regtest/rt33/config @@ -1,2 +1,2 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz amyloid.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz amyloid.xyz --dump-forces forces --dump-forces-fmt=%10.6f" diff --git a/regtest/rt34/config b/regtest/rt34/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt34/config +++ b/regtest/rt34/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt35/config b/regtest/rt35/config index ec1203c7a251c0c8f49996510c1ece9bddfb4b4f..94f6f902a72fc6664aa61dee0d8673b6e5d4a44f 100644 --- a/regtest/rt35/config +++ b/regtest/rt35/config @@ -1,4 +1,4 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/frame_1.dat ../trajectories/path_msd/frame_21.dat ../trajectories/path_msd/frame_42.dat " diff --git a/regtest/rt36/config b/regtest/rt36/config index fce7937b025dc2d993c6116d87ec25a3da644ec6..ba73d00072e17c1a348d3da7b68dcda19c555c8f 100644 --- a/regtest/rt36/config +++ b/regtest/rt36/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../trajectories/trajectory.xyz" diff --git a/regtest/rt37/config b/regtest/rt37/config index e53299d7ac1546297337d98959ebb12cd3ddabf3..9eff3c4a7510232d4475bb5c4d42443ec2a6cc18 100644 --- a/regtest/rt37/config +++ b/regtest/rt37/config @@ -1,3 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/frame_1.dat ../trajectories/path_msd/frame_21.dat ../trajectories/path_msd/frame_42.dat " diff --git a/regtest/rt38/config b/regtest/rt38/config index 623857a994b5965fb24c45eb0e6e20c71c6722e9..d685c6ba3057dd1b350d93ad68102a142ca81018 100644 --- a/regtest/rt38/config +++ b/regtest/rt38/config @@ -1,3 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/frame_1.dat " diff --git a/regtest/rt39/config b/regtest/rt39/config index 1a76fc9e16ffafb14a361e401b8fafaa9d3371c1..a550779fea6453fdd7097256b0b0c78ba16ebb0c 100644 --- a/regtest/rt39/config +++ b/regtest/rt39/config @@ -1,3 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/all.pdb " diff --git a/regtest/rt4/config b/regtest/rt4/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt4/config +++ b/regtest/rt4/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt40/config b/regtest/rt40/config index c5f67be26f899e3fb97383c69b6ff651e5744ab3..d20905e0f273008e84d57068917aa78bf6e8c1db 100644 --- a/regtest/rt40/config +++ b/regtest/rt40/config @@ -1,3 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --trajectory-stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/allv.pdb " diff --git a/regtest/rt5/config b/regtest/rt5/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt5/config +++ b/regtest/rt5/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt6/config b/regtest/rt6/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt6/config +++ b/regtest/rt6/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt7/config b/regtest/rt7/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt7/config +++ b/regtest/rt7/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt8/config b/regtest/rt8/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt8/config +++ b/regtest/rt8/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/regtest/rt9/config b/regtest/rt9/config index a87726a919f89a4f10a23ff89d59631a849bc0b9..f3e1beaaed05d7ed700da342e9851690d1c77907 100644 --- a/regtest/rt9/config +++ b/regtest/rt9/config @@ -1,4 +1,4 @@ type=driver # this is to test a different name -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +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" diff --git a/src/CLToolDriver.cpp b/src/CLToolDriver.cpp index ef5eca096b9734ebe72ad7e95f28acc2ccafb60c..2831e3fb3118d9eebf90c96cf900b297d95f552e 100644 --- a/src/CLToolDriver.cpp +++ b/src/CLToolDriver.cpp @@ -79,7 +79,7 @@ void CLToolDriver<real>::registerKeywords( Keywords& keys ){ keys.addFlag("--help-debug",false,"print special options that can be used to create regtests"); keys.add("compulsory","--plumed","plumed.dat","specify the name of the plumed input file"); keys.add("compulsory","--timestep","1.0","the timestep that was used in the calculation that produced this trajectory in picoseconds"); - keys.add("compulsory","--stride","1","the frequency with which frames were output to this trajectory during the simulation"); + keys.add("compulsory","--trajectory-stride","1","the frequency with which frames were output to this trajectory during the simulation"); keys.add("atoms","--ixyz","the trajectory in xyz format"); keys.add("optional","--length-units","units for length, either as a string or a number"); keys.add("optional","--dump-forces","dump the forces on a file"); @@ -165,7 +165,7 @@ int CLToolDriver<real>::main(FILE* in,FILE*out,PlumedCommunicator& pc){ double t; parse("--timestep",t); real timestep=real(t); // the stride - unsigned stride; parse("--stride",stride); + unsigned stride; parse("--trajectory-stride",stride); // are we writing forces string dumpforces(""), dumpforcesFmt("%f");; parse("--dump-forces",dumpforces);