This is part of the cltools module

plotswitch is a tool that takes a the input of a switching function and tabulates the output on the terminal

The tabulated data is compatible with gnuplot and numpy.loadtxt

Without options plotswitch will tabulate 50 points between 0 and R_0, and then continue in tabulating points with the same step until 2*R_0 or if D_MAX is set, D_MAX

Without options plotswitch will tabulate data calling calculateSqr, since should be the most used option within the various colvars

Note that if R_0 happen to be between "from" and "to" the number of steps may not be exacly the number requested in order to force r0 to be computed.

The various –rational** options use the special set option for the rational, like in COORDINATION.

Examples

Without option will plot the NN=6 MM=12 rational

plumed plotswitch > plot.dat

plumed plotswitch --switch="RATIONAL NN=5 MM=9 R_0=1.3" --from=1.29999 --to=1.30001 --steps=100> plot.dat

If you use this with a older plumed version you will see the discontinuity in dfunc around 1.3 (i use gnuplot with "p 'plot.dat' u 1:3 w l t 'dfunc', 'plot.dat' u 1:2 w l axis x1y2 t 'res'")

Glossary of keywords and components

Compulsory keywords

`--switch`	( default=RATIONAL NN=6 R_0=1.0 ) the input to pass to the switching function, please remeber the quotes
`--steps`	( default=50 ) the number of steps between 0 and R_O, or in the specified interval
`--from`	( default=-1 ) the start of the interval, if negative will be set to 0
`--to`	( default=-1 ) the end of the interval, will be D_MAX or 2*R_0 if D_MAX is not set
`--plotprecision`	( default=8 ) the precision to use for the tabulated results
`--rationalR_0`	( default=-1 ) The r_0 parameter of the switching function, this will activate the –rational options, note that this will ignore the –switch option silently
`--rationalNN`	( default=6 ) The n parameter of the switching function
`--rationalMM`	( default=0 ) The m parameter of the switching function; 0 implies 2*NN
`--rationalD_0`	( default=0.0 ) The d_0 parameter of the switching function
`--centerrange`	( default=-1 ) centers the visualization in R_0 in a range given epsilons times r_0, note that specifying this will overide all the other range options

Options

--help/-h ( default=off ) print this help

--nosquare

( default=off ) use calculate instead of calculateSqr