ResidueLipophilicityFilter

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documentation written by Jonathan Weinstein jonathan.weinstein@weizmann.ac.il, Nov 2017

ResidueLipophilicityFilter

based on the MPResidueLipophilicity energy term, this filter calculates the mp_res_lipo score of the pose. this should be equivalent to the value reported by mp_res_lipo in the score file. this filter can also print either to stdout or to a file some calculations done by mp_res_solv, mostly for debugging and further understanding the result

<ResidueLipophilicity name="(& string)" print_splines="(0 &bool)" output_file="(TR &string)" />

print_splines - whether to print the splines found in mp_res_lipo or not
output_file - where to print the details table to. TR - to tracer. file name - write to file. auto - print to file named JOBNAME_RS.txt. "" (empty string) do not print or save to file. default is TR.

the table format:

residue - residue numebr and identity
Z - z coordinate - membrane depth
na1 - number of atoms in the 6A radius
na2 - number of atoms in the 12A readius
sig1 - sigmoid for the 6A radius
sig2 - sogmoid for the 12A radius
sigx - sig1 times sig2
cen6N - number of atoms in the 6A radius in centroid level
cen6sig - sigmoid for 6A radius in centroid mode
cen12N - number of atoms in the 12A radius in centroid level
cen12sig - sigmoid for 12A radius in centroid mode
cen10x12 - centroid sigmoids multiplication
cen_score - centroid level score
scorex - score times centorid multiplication
score - score from spline

ResidueLipophilicityFilter

ResidueLipophilicityFilter

the table format:

See also