subroutine char SEGMENTS if ( AUTO_SEL .eq. "HISTORY" ) key XX_KEY sele by resi history end if ( AUTO_SEL .eq. "ACTIVE" ) key XX_KEY sele by resi active end if ( AUTO_SEL .eq. "WORK" ) key XX_KEY sele segm name SEGMENTS end set vari WALK_LEVEL = 1 set vari WALK_CUSION = 5 set vari WALK_STEP = 1.52 rena segm ORIG sele XX_KEY end set vari WORK_SEGM char glob = "ORIG HELP" set vari MAP_CUT = -1000.0 if ( TRACE_MAP .eq. "DENSITY" ) then set vari MAP_CUT = MAP_CONT end_if if ( TRACE_MAP .eq. "GRADIENT" ) then !set vari MAP_CUT = MAP_CONT - 0.4 set vari MAP_CUT = 0.3 end_if if ( MAP_CUT .le. -999.0 ) return key OLD sele all end make atom walk ( sele XX_KEY end ! sele segm name WORK_SEGM end \ map MAP_TARG range MAP_CUT 1000. \ lev WALK_LEVEL \ step WALK_STEP \ del \ method = 1 ) rena segm HELP sele .not OLD .o XX_KEY end set clas sele segm name HELP end = HELP !set vari WORK_SEGM char glob segm sele .not OLD end !set vari WORK_SEGM char glob segm \ ! sele segm name WORK_SEGM .o segm name HELP ORIG end ! dele atom sele segm name HELP ORIG .a map MAP_ACT -1000 MAP_CONT end dele atom sele segm name HELP ORIG .a .not by bond all end < DEF_ALL WORK_SEGM set weight sele segm name HELP ORIG end = 1 mini sele segm name WORK_SEGM end write 10 step 80 dele atom sele segm name WORK_SEGM .a map MAP_ACT -1000 MAP_CUT end dele atom sele segm name WORK_SEGM .a .not by bond all end !set weight sele segm name WORK_SEGM .a map MAP_ACT -1000 MAP_CONT - 0.2 end = 0 rena segm HELP sele segm name ORIG end < MAIN_CMDS:re_image.cmds WORK_SEGM < MAIN_CMDS:use_atoms.cmds WORK key XX_KEY drop return !image col 220 sele XX_KEY end atom cros clo uni 1 clo uni 2 clo uni 3 clo uni 4 key mm sele all end key OLD sele all end read file fort.4 coor image sele .not OLD end col 85 atom cros clo uni 4 key OLD sele all end read file fort.3 coor image sele .not OLD end col 110 atom cros clo uni 3 key OLD sele all end read file fort.2 coor image sele .not OLD end col 150 atom cros clo uni 2 key OLD sele all end read file fort.1 coor image sele .not OLD end col 190 atom cros clo uni 1 dele atom sele .not mm end return return image col 110 sele segm name MOL1 CLUS end bond key image sele image .a .not segm name MOL1 CLUS end return image col 110 sele segm name MOL1 CLUS end bond key image sele image .a .not segm name MOL1 CLUS end return !image col 220 sele .not OLD .a weight 0.01 1000. end bond !image col 200 sele .not OLD end bond image col 220 sele .not OLD end atom name image col 220 sele .not by bond all .a .not OLD end atom cros