tools:cubecruncher
Cubecruncher
The cubecruncher is a tool to do various operations on cube files. Its source code can be found at tools/cubecruncher within CP2K's tool-collection.
Before using it the tool has to be compiled:
$ git clone https://github.com/cp2k/cp2k.git $ cd cp2k/tools/cubecruncher $ make
Afterwards the binary cubecruncher.x
offers the following options:
$ ./cubecruncher.x -help Writing help message Usage: cubecruncher.x -i input.cube -o output.cube [options] transforms 'input.cube' into 'output.cube' doing transformations based on the specified options. The following options are available and can normally be combined: -xyz coords.xyz : merge in a xyz coordinate file (e.g. for VMD usage) -subtract min.cube : subtract min.cube from input.cube -center {#|geo|point} : #=1..Natom center the cube around atom # geo center the cube so that the cell boundaries are as far as possible from the molecule point center around a fixed point -fold : fold atoms inside the box defined by the cube -point x y z : coordinates of the center point -foldsmart : idem, but place hydrogens near heavier atoms -stride # : reduces resolution writing grids with stride # -multiply # : multiply all values of cube by the given factor -1d_profile dir delta : compute the profile along the cartesian axis dir and a smoothed profile with smoothing interval delta -slice h1 h2 h3 : extract the values of the cube slice at height h#, along the cartesian axis #, if h#/=0, reads three reals, takes the first /=0 -iso l1 l2 l3 : compute the isosurface at level l#, recording height along the axis #, if l#/=0, reads three reals, takes the first /=0 -iso_delta_grid delta : step of the regular grid to output the iso-surface -isocurrent W : correct the iso-density surface to approximate the iso-current surface, where I(z) \propto rho(z)*exp(alpha*W*sqrt(ES-pot(z))) The ES-pot cube must be loaded -espot : assign ES-pot values to the calculated iso-surface The ES-pot cube must be loaded -espot_cube : name cube file of the electrostatic potential -help : print this message -v : print a version string
tools/cubecruncher.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1