Allow to change extrapolation function for lammps

[junghans]

See: https://groups.google.com/d/msg/votca/FQlDlaWXsaA/_o1apQHxDwAJ

[jdmoore2004]

Looks good to me. I haven't tested it, because I wasn't sure how to download the fork, but I will look into it tomorrow. This is a nice option to have.

[junghans]

You can do git fetch origin pull/203/head && git checkout FETCH_HEAD.

[jdmoore2004]

I'm not sure if I checked it out wrong, but I think I have the correct files. I am getting

###############################################################################################################################

ERROR:

Unknown option '--lfct=sasha'

For details see the logfile /home/XXXX/inverse.log

###############################################################################################################################

Setting

  <lammps>
    <table>table_b1.pot</table>
    <table_begin>2.0</table_begin>
    <table_end>8.0</table_end>
    <table_left_extrapolation>sasha</table_left_extrapolation>
    <table_right_extrapolation>sasha</table_right_extrapolation>
  </lammps>

Thanks.

[junghans]

Got it! Shell option parsing only works for --lfct sasha not --lfct=sasha. Give it another try.

[jdmoore2004]

Line 61 of potential_extrapolate.sh has an extra $

Change

is_part "${$2}" "${fct_types}" || die "${0##*/}: given function type ($2) is not in the list of functions (${fct_types})"

to

is_part "${2}" "${fct_types}" || die "${0##*/}: given function type ($2) is not in the list of functions (${fct_types})"

Seems to work great otherwise. Tested it on bonds for linear, quadratic, exponential and sasha left and right.

[junghans]

Typo fixed!