File: set_weight.txt
Last modified: 4-mar-2007

SET_WEIGHT

SET_WEIGHT menu block deals with manual as well as automated atom weight (occupancy) assignment.

Menu block is loaded with teh MAIN_CMDS_NEW:load_set_weights.com.

WEIGH_0

Sets the variable "set_weight" to 0 in order to define later dummy atoms by hiting items (WEIG_ATO, WEIG_RES, WEIG_ACT).

WEIGH_1

Sets the variable "set_weight" to 0 in order to define later crystallographic scatterers by hiting items (WEIG_ATO, WEIG_RES, WEIG_ACT).

WEIG_ATO

Sets the last picked atom WEIGHT to the variable "set_weight" defined by the latest WEIGH_0 or WEIGH_1 command.


> set weight sele numb atom $1 end set_weight

WEIG_SID

Sets the WEIGHT of all side chains atoms of the last picked residue to the variable "set_weight" as set by the latest WEIGH_0 or WEIGH_1 command.

WEIG_RES

Sets the WEIGHT of atoms of the last picked residue to the variable "set_weight" as set by the latest WEIGH_0 or WEIGH_1 command.

WEIG_ACT

Sets the WEIGHT of "active" atoms to the variable "set_weight" as set by the latest WEIGH_0 or WEIGH_1 command.


> set weight sele active end set_weight

AUTO_WEI

Sets weight of the residues of the active selection according to the currently active map at the current contour level. It does not simnply set weights of atoms whether they lie in or out of a density map, but also takes account "a sense" of connectivity.

In combination with KICK MAPS it will remove the unreliable atoms from phasing by setting their occupancies to zero. Which you can use then in the subsequent map calculation.