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Fixes to example inputs in new documentation
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Gareth Aneurin Tribello authored and Gareth Aneurin Tribello committed Nov 11, 2024
1 parent b482245 commit b0766a8
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2 changes: 1 addition & 1 deletion src/generic/DumpAtoms.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -140,7 +140,7 @@ If the xdrfile library is installed properly the PLUMED configure script should
detect it and enable it. The following example shows how you can use DUMPATOMS to output an xtc file:
```plumed
c1: COM ATOMS=11-20 LABEL=c1
c1: COM ATOMS=11-20
DUMPATOMS STRIDE=10 FILE=file.xtc ATOMS=1-10,c1
```
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4 changes: 2 additions & 2 deletions src/generic/GatherReplicas.cpp
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Expand Up @@ -48,7 +48,7 @@ d: DISTANCE ATOMS=1,2
# Now gather the values of this distance on all the replicas:
g: GATHER_REPLICAS ARG=d
# Now average the two distances on the two replicas
s: COMBINE ARG=g.rep-0,g.rep-1 COEFFICIENTS=0.5,0.5 PERIODIC=NO
s: COMBINE ARG=g.rep-1,g.rep-2 COEFFICIENTS=0.5,0.5 PERIODIC=NO
# And print the instaneous average for the distance on the two replicas
PRINT ARG=s FILE=colvar
```
Expand All @@ -59,7 +59,7 @@ Now suppose that we wanted to calculate a time average of the distance and an av
#SETTINGS NREPLICAS=2
d: DISTANCE ATOMS=1,2
g: GATHER_REPLICAS ARG=d
s: COMBINE ARG=g.rep-0,g.rep-1 COEFFICIENTS=0.5,0.5 PERIODIC=NO
s: COMBINE ARG=g.rep-1,g.rep-2 COEFFICIENTS=0.5,0.5 PERIODIC=NO
# This does the time averaging
a: AVERAGE ARG=s
# And output the final average
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5 changes: 4 additions & 1 deletion src/generic/PDB2Constant.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -123,11 +123,14 @@ You can read in these reference values by using the PDB2CONSTANT command as foll
```plumed
#SETTINGS INPUTFILES=regtest/mapping/rt-pathtools-4/epath.pdb
t1: TORSION ATOMS=1,2,3,4
t2: TORSION ATOMS=5,6,7,8
t1_ref: PDB2CONSTANT REFERENCE=regtest/mapping/rt-pathtools-4/epath.pdb ARG=t1
t2_ref: PDB2CONSTANT REFERENCE=regtest/mapping/rt-pathtools-4/epath.pdb ARG=t2
```
Notice that separate PDB2CONSTANT commands are required for reading in `t1` and `t2`. Furthermore, because the
Notice that the input must define values with the labels that are being read in from the reference file
and that separate PDB2CONSTANT commands are required for reading in `t1` and `t2`. Furthermore, because the
input PDB file contains multiple frames vectors containing all the values for `t1` and `t2` are output from
the constant commands that are created by the shortcuts in the above input. If you want to read only one of the
configurations in the input PDB file you can use a pdb with a single frame or the `NUMBER` keyword described above.
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2 changes: 1 addition & 1 deletion src/multicolvar/DumpMultiColvar.cpp
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Expand Up @@ -31,7 +31,7 @@ at the expanded version of the shortct in the example input below:
```plumed
c1: COORDINATIONNUMBER SPECIES=1-100 SWITCH={RATIONAL R_0=0.1}
DUMPMULTICOLVAR DATA=dd FILE=coords.xyz
DUMPMULTICOLVAR DATA=c1 FILE=coords.xyz
```
*/
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Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/CLASSICAL_MDS.tmp
Found broken examples in automatic/CONVERT_TO_FES.tmp
Found broken examples in automatic/COORDINATIONNUMBER.tmp
Found broken examples in automatic/DISTANCE_FROM_CONTOUR.tmp
Found broken examples in automatic/DUMPCUBE.tmp
Found broken examples in automatic/DUMPGRID.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/FIND_CONTOUR.tmp
Found broken examples in automatic/FIND_CONTOUR_SURFACE.tmp
Found broken examples in automatic/FIND_SPHERICAL_CONTOUR.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GPROPERTYMAP.tmp
Found broken examples in automatic/HISTOGRAM.tmp
Found broken examples in automatic/INTERPOLATE_GRID.tmp
Found broken examples in automatic/LOCAL_AVERAGE.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/METATENSOR.tmp
Found broken examples in automatic/MULTICOLVARDENS.tmp
Found broken examples in automatic/PCA.tmp
Found broken examples in automatic/PCAVARS.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PYCVINTERFACE.tmp
Found broken examples in automatic/PYTHONFUNCTION.tmp
Found broken examples in automatic/Q3.tmp
Found broken examples in automatic/Q4.tmp
Found broken examples in automatic/Q6.tmp
Found broken examples in automatic/QUATERNION.tmp
Found broken examples in automatic/REWEIGHT_BIAS.tmp
Found broken examples in automatic/REWEIGHT_METAD.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_LINEAR_PROJ.tmp
Found broken examples in automatic/SIZESHAPE_POSITION_MAHA_DIST.tmp
Found broken examples in AnalysisPP.md
Found broken examples in CollectiveVariablesPP.md
Found broken examples in MiscelaneousPP.md

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