exclude


SYNOPSIS

exclude  type={ANY | MATCH; defaults to MATCH}  \
    ref_field=<field number>  \
    [field_list=<comma/hyphen separated list | ALL; defaults to ALL>]


DESCRIPTION

The exclude keyword is used to remove from the analysis those grid points which exceed the min/max cutoff values specified through the cutoff keyword in the reference field indicated by the ref_field parameter. Grid points are zeroed in all fields specified in field_list, except the reference field even if it was included in the list. If type=MATCH, the cutoff check is made only between matching objects. If, instead, type=ANY, then grid points are eliminated if they exceed cutoff in any of the objects of the reference field. Please note that only TRAININGSET objects are taken into consideration. The exclude keyword may be especially useful to neglect from a QM or MM ESP field those points which exceed cutoff in a VdW or anyway mostly sterical field, i.e. the points which are closest to nuclei and which therefore assume extreme values in the ESP field.

EXAMPLES

# the following command excludes from the chemometric analysis the points of field 2 which exceed cutoff in matching objects of field 1
exclude  type=MATCH  ref_field=1  field_list=2

# the following command excludes from the chemometric analysis the points of all fields but 1 which exceed cutoff in any TRAININGSET object belonging to field 1
exclude  type=ANY  ref_field=1 

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Last update:
May 31. 2015 20:39:48

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