VES_OUTPUT_BASISFUNCTIONS
This is part of the ves module
It is only available if you configure PLUMED with ./configure –enable-modules=ves . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list.

Output basis functions to file.

This action can be used to write out to a grid file the values and derivatives of given basis functions. This is normally used for debugging when programming new types of basis functions. For example, it is possible to calculate the derivatives numerically and compare to the analytically calculated derivatives.

This action is normally used through the driver.

Examples

In the following input we define a Legendre polynomials basis functions of order 14 over the interval -4.0 to 4.0 and output their values and derivatives to files called bfL.values.data and bfL.derivs.data.

Click on the labels of the actions for more information on what each action computes
tested on v2.8
bfL: BF_LEGENDRE ...
   
ORDER
compulsory keyword The order of the basis function expansion.
=14
MINIMUM
compulsory keyword The minimum of the interval on which the basis functions are defined.
=-4.0
MAXIMUM
compulsory keyword The maximum of the interval on which the basis functions are defined.
=4.0 ... VES_OUTPUT_BASISFUNCTIONS ...
BASIS_FUNCTIONS
compulsory keyword the label of the basis functions that you want to use
=bfL
GRID_BINS
the number of bins used for the grid for writing the basis function values and derivatives.
=200
FORMAT_VALUES_DERIVS
the numerical format of the basis function values and derivatives written to file.
=%13.6f ...

This input should be run through the driver by using a command similar to the following one where the trajectory/configuration file configuration.gro is needed to trick the code to exit correctly.

plumed driver --plumed plumed.dat --igro configuration.gro
Glossary of keywords and components
Compulsory keywords
BASIS_FUNCTIONS the label of the basis functions that you want to use
Options
IGNORE_PERIODICITY ( default=off ) if the periodicity of the basis functions should be ignored.
NUMERICAL_DERIVATIVES

( default=off ) if the derivatives of the basis functions should be calculated numerically.

GRID_BINS the number of bins used for the grid for writing the basis function values and derivatives. The default value is 1000.
GRID_MIN the minimum of the grid for writing the basis function values and derivatives. By default it is the minimum of the interval on which the basis functions are defined.
GRID_MAX the maximum of the grid for writing the basis function values and derivatives. By default it is the maximum of the interval on which the basis functions are defined.
FILE_VALUES filename of the file on which the basis function values are written. By default it is BF_LABEL.values.data.
FILE_DERIVS filename of the file on which the basis function derivatives are written. By default it is BF_LABEL.derivs.data.
FORMAT_VALUES_DERIVS the numerical format of the basis function values and derivatives written to file. By default it is %15.8f. . You can also use FORMAT_VALUES and FORMAT_DERIVS to give the numerical formats separately.
FORMAT_VALUES the numerical format of the basis function derivatives written to file. By default it is %15.8f.
FORMAT_DERIVS the numerical format of the basis function values written to file. By default it is %15.8f.
FILE_TARGETDIST_AVERAGES filename of the file on which the averages over the target distributions are written. By default it is BF_LABEL.targetdist-averages.data.
FORMAT_TARGETDIST_AVERAGES the numerical format of the target distribution averages written to file. By default it is %15.8f.
FILE_TARGETDIST filename of the files on which the target distributions are written. By default it is BF_LABEL.targetdist-#.data.
TARGET_DISTRIBUTION the target distribution to be used. You can use multiple instances of this keyword i.e. TARGET_DISTRIBUTION1, TARGET_DISTRIBUTION2, TARGET_DISTRIBUTION3...