diff --git a/new-manual/index.ndx b/new-manual/index.ndx new file mode 100644 index 0000000000..80323f0aff --- /dev/null +++ b/new-manual/index.ndx @@ -0,0 +1,6 @@ +[ Protein ] +1 3 5 7 9 +2 4 6 8 10 +[ Group2 ] +30 31 32 33 34 35 36 37 38 39 40 +5 diff --git a/src/core/ActionToPutData.cpp b/src/core/ActionToPutData.cpp index 6f3f91b726..e7ba8b5628 100644 --- a/src/core/ActionToPutData.cpp +++ b/src/core/ActionToPutData.cpp @@ -68,7 +68,7 @@ tstep: PUT CONSTANT UNIT=time PERIODIC=NO # This is how you create a value to hold a 10 x 10 matrix in plumed whose elements are unitless matrix: PUT SHAPE=10,10 UNIT=number PERIODIC=NO # Lastly, if you want to pass a value that has a periodic domain you can do so as follows -tor: PUT PERIODIC=-pi,pi +tor: PUT UNIT=number PERIODIC=-pi,pi ``` */ diff --git a/src/core/PbcAction.cpp b/src/core/PbcAction.cpp index a129e272dc..8d19059c24 100644 --- a/src/core/PbcAction.cpp +++ b/src/core/PbcAction.cpp @@ -46,7 +46,7 @@ pbc: PBC Instead this command would be called from python like this: -```plumed +```python import plumed # Create a PLUMED object diff --git a/src/refdist/Difference.cpp b/src/refdist/Difference.cpp index 933b6aec56..54c351b26d 100644 --- a/src/refdist/Difference.cpp +++ b/src/refdist/Difference.cpp @@ -159,7 +159,7 @@ void Difference::read( ActionWithArguments* action ) { } else action->getPntrToArgument(1)->setDomain( min0, max0 ); } else if( action->getPntrToArgument(1)->isPeriodic() ) { periodic=true; action->getPntrToArgument(1)->getDomain( min0, max0 ); - if( !action->getPntrToArgument(1)->isConstant() ) { + if( !action->getPntrToArgument(0)->isConstant() ) { action->error("period for input variables " + action->getPntrToArgument(0)->getName() + " and " + action->getPntrToArgument(1)->getName() + " should be the same 1"); } else action->getPntrToArgument(0)->setDomain( min0, max0 ); } diff --git a/src/refdist/Kernel.cpp b/src/refdist/Kernel.cpp index 6bd3ed628e..8a11cdd0af 100644 --- a/src/refdist/Kernel.cpp +++ b/src/refdist/Kernel.cpp @@ -75,17 +75,17 @@ distance as is done in the following example: ```plumed d1: DISTANCE ATOMS=1,2 -d2: DISTANCEE ATOMS=3,4 +d2: DISTANCE ATOMS=3,4 k: KERNEL ARG=d1,d2 TYPE=gaussian CENTER=1,1 SIGMA=0.1,0.1 ``` or you can use the [MAHALANOBIS_DISTANCE](MAHALANOBIS_DISTANCE.md) as is done here: ```plumed -t1: TORSION ATOMS=1,2,3,4 -t2: TORSION ATOMS=5,6,7,8 +phi: TORSION ATOMS=1,2,3,4 +psi: TORSION ATOMS=5,6,7,8 k: KERNEL ... - ARG=t1,t2 TYPE=von-misses + ARG=phi,psi TYPE=von-misses CENTER=-1.09648066E+0000,-7.17867907E-0001 COVAR=1.40523052E-0001,-1.05385552E-0001,-1.05385552E-0001,1.63290557E-0001 ... @@ -98,9 +98,9 @@ Notice that you specify the Kernel function in a separate PLUMED input file by u ```plumed #SETTINGS INPUTFILES=regtest/pamm/rt-pamm-periodic/2D-testc-0.75.pammp -t1: TORSION ATOMS=1,2,3,4 -t2: TORSION ATOMS=5,6,7,8 -k: KERNEL ARG=t1,t2 REFERENCE=regtest/pamm/rt-pamm-periodic/2D-testc-0.75.pammp NUMBER=3 +phi: TORSION ATOMS=1,2,3,4 +psi: TORSION ATOMS=5,6,7,8 +k: KERNEL ARG=phi,psi REFERENCE=regtest/pamm/rt-pamm-periodic/2D-testc-0.75.pammp NUMBER=3 ``` This command computes the same Kernel that was computed in the previous input. The keyword `REFERENCE` specifies that the parameters are to be read @@ -110,9 +110,9 @@ Lastly, note that you can use vectors in the input to this shortcut as shown her ```plumed #SETTINGS INPUTFILES=regtest/pamm/rt-pamm-periodic/2D-testc-0.75.pammp -t1: TORSION ATOMS1=1,2,3,4 ATOMS2=9,10,11,12 ATOMS3=17,18,19,20 -t2: TORSION ATOMS1=5,6,7,8 ATOMS2=13,14,15,16 ATOMS3=21,22,23,24 -k: KERNEL ARG=t1,t2 REFERENCE=regtest/pamm/rt-pamm-periodic/2D-testc-0.75.pammp NUMBER=3 +phi: TORSION ATOMS1=1,2,3,4 ATOMS2=9,10,11,12 ATOMS3=17,18,19,20 +psi: TORSION ATOMS1=5,6,7,8 ATOMS2=13,14,15,16 ATOMS3=21,22,23,24 +k: KERNEL ARG=phi,psi REFERENCE=regtest/pamm/rt-pamm-periodic/2D-testc-0.75.pammp NUMBER=3 ``` The output `k` here is a vector with three components. The first component is the kernel evaluated with the torsion involving atoms 1, 2, 3 and 4 and the @@ -136,7 +136,7 @@ PLUMED_REGISTER_ACTION(Kernel,"KERNEL") void Kernel::registerKeywords(Keywords& keys) { ActionShortcut::registerKeywords( keys ); - keys.add("numbered","ARG","the arguments that should be used as input to this method"); + keys.addInputKeyword("numbered","ARG","scalar/vector","the arguments that should be used as input to this method"); keys.add("compulsory","TYPE","gaussian","the type of kernel to use"); keys.add("compulsory","CENTER","the position of the center of the kernel"); keys.add("optional","SIGMA","square root of variance of the cluster");