Changeset 1131 for branches/sandbox
- Timestamp:
- Apr 14, 2011 2:54:42 PM (12 years ago)
- Location:
- branches/sandbox
- Files:
-
- 4 edited
-
addcmds.tcl (modified) (1 diff)
-
expgui (modified) (2 diffs)
-
rbimport_cartesian.tcl (modified) (1 diff)
-
rigid.tcl (modified) (29 diffs)
Legend:
- Unmodified
- Added
- Removed
-
branches/sandbox/addcmds.tcl
r1121 r1131 2022 2022 } 2023 2023 } 2024 set ::fix_state_X [Fix_State 1$numberList X]2025 set ::fix_state_Y [Fix_State 1$numberList Y]2026 set ::fix_state_Z [Fix_State 1$numberList Z]2024 set ::fix_state_X [Fix_State $i $numberList X] 2025 set ::fix_state_Y [Fix_State $i $numberList Y] 2026 set ::fix_state_Z [Fix_State $i $numberList Z] 2027 2027 } 2028 2028 -
branches/sandbox/expgui
r1120 r1131 1 #!/bin/sh 1 #!/bin/sh 2 2 # the next line restarts this script using wish found in the path\ 3 3 exec wish "$0" "$@" … … 1048 1048 1049 1049 # don't reload the last displayed phase 1050 if {$expgui(curPhase) == $crsPhase} return 1050 if {$expgui(curPhase) == $crsPhase} { 1051 DisplayAllAtoms $crsPhase 1052 return 1053 } 1051 1054 1052 1055 ########################################################## -
branches/sandbox/rbimport_cartesian.tcl
r1121 r1131 35 35 36 36 proc RB_cart {location args} { 37 catch {unset array ::tline} 37 38 set ::rb_file_load [tk_getOpenFile -parent .cartesian -filetypes { 38 39 {"Cratesian input" .cart} {"All files" *}}] 39 40 if {[string trim $::rb_file_load] == ""} return 40 41 set fh [open $::rb_file_load r] 41 set ::rb_linenum 1 42 while {[eof $fh] != 1} { 43 set temp [gets $fh line] 44 set ::tline($::rb_linenum) [string map {, " "} $line] 45 # puts "$::rb_linenum line = $::tline($::rb_linenum)" 46 incr ::rb_linenum 42 set ::rb_linenum 0 43 while {[gets $fh line] >= 0} { 44 set line [string trim $line] 45 if {$line == ""} continue 46 # puts "blankcheck = $blankcheck\ntemp = $temp" 47 # set temp [string trim $line " "] 48 # if {$blankcheck != "0" && $blankcheck != "-1"} 49 # if {$blankcheck != ""} { 50 incr ::rb_linenum 51 set ::tline($::rb_linenum) [string map {, " "} $line] 52 puts "::tline($::rb_linenum) = $::tline($::rb_linenum) " 53 # } 54 55 47 56 } 48 57 RB_cart_Display $location 58 49 59 } 50 60 -
branches/sandbox/rigid.tcl
r1126 r1131 102 102 set ::rb_map_origin($phase,$bodytyp,$mapnum) [lindex $rb_map 1] 103 103 set ::rb_map_euler($phase,$bodytyp,$mapnum) [lindex $rb_map 2] 104 set ::rb_map_position s($phase,$bodytyp,$mapnum) [lindex $rb_map 3]104 set ::rb_map_positionvars($phase,$bodytyp,$mapnum) [lindex $rb_map 3] 105 105 set ::rb_map_damping($phase,$bodytyp,$mapnum) [lindex $rb_map 4] 106 106 set ::rb_map_tls($phase,$bodytyp,$mapnum) [lindex $rb_map 5] … … 136 136 137 137 138 foreach bod ynum [RigidBodyList] {139 $::rb_notebook insert $bod ynum rb_body$bodynum -text "Rigid Body Type $bodynum" \140 -raisecmd "RB_Populate $::rb_notebook $bod ynum"141 lappend pagelist rb_body$bod ynum138 foreach bodnum [RigidBodyList] { 139 $::rb_notebook insert $bodnum rb_body$bodnum -text "Rigid Body Type $bodnum" \ 140 -raisecmd "RB_Populate $::rb_notebook $bodnum" 141 lappend pagelist rb_body$bodnum 142 142 } 143 143 … … 295 295 putontop $really 296 296 wm title $really "Delete Rigid Body" 297 wm geometry $really 250x250+10+10297 #wm geometry $really 250x250+10+10 298 298 grid [label $really.lbl -text "Confirm \n Is rigid body $bodytyp to be deleted?"] -row 0 -column 0 -columnspan 2 -pady 15 299 299 … … 311 311 UnMapRigidBody $p $bodytyp $map 312 312 } 313 lappend pagelist rb_body$x313 # lappend pagelist rb_body$x 314 314 } 315 315 # delete the rigid body … … 328 328 329 329 proc RB_Populate {rb_notebook bodytyp args} { 330 set ::rb_panel $bodytyp 330 331 set phaselist $::expmap(phaselist) 331 332 # set notebook frame … … 337 338 #Rigid body mapping control panel along with matrix multipliers and damping factor labels 338 339 grid [label $con.rb_num -text "Rigid Body Type $bodytyp"] -row 0 -column 0 -padx 5 -pady 5 339 grid [button $con.rb_newmap -text "Map Body $bodytyp" -command "RB_Map_New $bodytyp" ] -row 0 -column 1 -padx 5 -pady 5340 grid [button $con.rb_unmap -text "Unmap Body $bodytyp" -command "RB_Unmap $bodytyp" ] -row 0 -column 2 -padx 5 -pady 5341 button $con.rb_delete -text "Delete Body $bodytyp" -command "RB_Delete_Body $bodytyp $con.rb_delete" 340 grid [button $con.rb_newmap -text "Map Body $bodytyp" -command "RB_Map_New $bodytyp" -width 18] -row 0 -column 1 -padx 5 -pady 5 341 grid [button $con.rb_unmap -text "Unmap Body $bodytyp" -command "RB_Unmap $bodytyp" -width 18] -row 0 -column 2 -padx 5 -pady 5 342 button $con.rb_delete -text "Delete Body $bodytyp" -command "RB_Delete_Body $bodytyp $con.rb_delete" -width 18 342 343 grid $con.rb_delete -row 4 -column 2 -padx 5 -pady 5 343 344 … … 346 347 grid [label $con.rb_mlbl2 -text "Multiplier"] -row 2 -column 0 347 348 grid [label $con.rb_mlbl3 -text "Damping Factor"] -row 3 -column 0 348 grid [button $con.plot -text "Plot Rigid Body" -command "PlotRBtype $bodytyp" ] -row 4 -column 0349 grid [button $con.plot -text "Plot Rigid Body" -command "PlotRBtype $bodytyp" -width 18] -row 4 -column 0 349 350 350 351 set matrixnum 0 … … 356 357 } 357 358 358 button $con.rb_vmatrix -text "Edit Matrix Info" -command "RB_Edit_Matrix $matrixnum"359 button $con.rb_vmatrix -text "Edit Matrix" -command "RB_Edit_Matrix $matrixnum" -width 18 359 360 grid $con.rb_vmatrix -row 4 -column 1 -padx 5 -pady 5 360 361 grid [button $con.refine -text "Refinement \n Flags" -command "RB_Refine_Con" -width 18 ] -row 5 -column 1 361 362 362 363 # create header for mapping data … … 389 390 RB_Load_Mapdata $phase $bodytyp $mapnum 390 391 grid [label $main.rb_map$phase$mapnum -text "$mapnum"] -row $row -column 1 391 grid [label $main.rb_cb$phase$mapnum -text $ mapnum] -row $row -column 2392 grid [label $main.rb_cb$phase$mapnum -text $phase] -row $row -column 2 392 393 set origin $::rb_map_origin($phase,$bodytyp,$mapnum) 393 394 … … 402 403 label $main.rb_euler_$phase$mapnum$axis -text "[format %1.2f $angle]" 403 404 } 404 grid [button $main.rb_tls$phase$mapnum -text "Refine" -command "RB_Refine_Con" -width 7] -row $row -column 9 405 # grid [button $main.rb_tls$phase$mapnum -text "Refine" -command "RB_Refine_Con" -width 7] -row $row -column 9 406 grid [label $main.rb_tls$phase$mapnum -text " "] -row $row -column 9 405 407 set q 1 406 408 grid $main.rb_euler_$phase$mapnum$q -row $row -column 6 -padx 5 … … 435 437 set nm .newmap 436 438 toplevel $nm 439 putontop $nm 437 440 wm title $nm "Map Rigid Body #$bodytyp" 438 441 … … 484 487 } 485 488 trace variable ::rb_phase w "RB_ProcessPhase $bodytyp" 486 RB_Control_Panel $bodytyp 489 490 487 491 } 488 492 … … 525 529 tkwait window $ca 526 530 afterputontop 531 raise .newmap 527 532 } 528 533 … … 667 672 # RB_Control_Panel $::body_type 668 673 destroy .newmap 674 RunRecalcRBCoords 675 incr ::expgui(changed) 676 RB_Control_Panel $::body_type 677 669 678 } 670 679 … … 722 731 set um .unmap 723 732 toplevel $um 733 putontop $um 724 734 wm title $um "Map Rigid Body #$x" 725 735 set ::phase 1 … … 768 778 grid $um.update.con -row 0 -column 0 -padx 5 -pady 5 769 779 grid $um.update.quit -row 0 -column 1 780 incr ::expgui(changed) 770 781 771 782 # UnMapRigidBody $phase $bodytyp $mapnum … … 787 798 $::rb_notebook raise [$::rb_notebook page end] 788 799 $::rb_notebook raise $curpage 789 #RB_Control_Panel $x790 } 791 } 792 793 794 proc RB_Edit_Matrix {bod ynum args} {800 RB_Control_Panel $x 801 } 802 } 803 804 805 proc RB_Edit_Matrix {bodnum args} { 795 806 catch {destroy .viewmatrix} 796 807 set em .viewmatrix 797 808 toplevel $em 798 wm title $em "View Matrices for Rigid Body $bodynum" 809 putontop $em 810 wm title $em "Edit Matrices for Rigid Body $bodnum" 799 811 800 812 set vm $em.entry … … 802 814 grid [frame $vm -bd 2 -relief groove] -row 0 -column 0 803 815 grid [frame $um -bd 2 -relief groove] -row 1 -column 0 804 grid [button $um.update -text "Update Matrix Info" -bg green -command "RB_Matrix_Update $bodynum"] -row 0 -column 0 805 grid [button $um.abort -text "Abort" -command "destroy $em"] -row 0 -column 1 806 807 grid [label $vm.lbldamp -text "Matrix Multiplier"] -row 3 -column 0 808 grid [label $vm.lblvar -text "Damping Factor"] -row 4 -column 0 816 grid [button $um.update -text "Update Matrix Info" -bg green -command "RB_Matrix_Update $bodnum"] -row 0 -column 0 817 # grid [button $um.sort -text "Sort Matrix Info" -command "RB_Cart_Sort $bodnum"] -row 0 -column 1 818 grid [button $um.abort -text "Abort" -command "destroy $em"] -row 0 -column 2 819 820 grid [label $vm.lbldamp -text "Matrix Multiplier"] -row 3 -column 2 821 grid [label $vm.lblvar -text "Damping Factor"] -row 4 -column 2 809 822 810 823 set w 1 811 for {set z 0} {$z < $::rb_coord_num($bodynum,$w)} {incr z} { 812 grid [label $vm.lbls$z -text "Site [expr $z+ 1]"] -row [expr $z+6] -column 0 813 } 814 set col 1 815 for {set i 1} {$i <= $::rb_matrix_num($bodynum)} {incr i} { 824 grid [label $vm.site -text "sort"] -row 5 -column 0 -columnspan 2 825 826 for {set z 0} {$z < $::rb_coord_num($bodnum,$w)} {incr z} { 827 grid [button $vm.inc$z -text "\u2191" -command "RB_Sort_Inc $bodnum inc $z"] -row [expr $z + 6] -column 0 828 grid [button $vm.dec$z -text "\u2193" -command "RB_Sort_Inc $bodnum dec $z"] -row [expr $z + 6] -column 1 829 grid [label $vm.lbls$z -text "Site [expr $z+ 1]"] -row [expr $z+6] -column 2 830 } 831 set col 3 832 for {set i 1} {$i <= $::rb_matrix_num($bodnum)} {incr i} { 816 833 grid [label $vm.lblm$i -text "Matrix #$i"] -row 2 -column [expr $col +1] 817 grid [entry $vm.mult$i -textvariable ::rb_mult($bodynum,$i) -width 8 -takefocus 1] -row 3 -column [expr $col + 1] 818 grid [entry $vm.damp$i -textvariable ::rb_damp($bodynum,$i) -width 8 -takefocus 1] -row 4 -column [expr $col + 1] 834 grid [entry $vm.mult$i -textvariable ::rb_mult($bodnum,$i) -width 8 -takefocus 1] -row 3 -column [expr $col + 1] 835 grid [entry $vm.damp$i -textvariable ::rb_damp($bodnum,$i) -width 8 -takefocus 1 -state disable] -row 4 -column [expr $col + 1] 836 819 837 grid [label $vm.x$i -text "X"] -row 5 -column [expr $col] 820 838 grid [label $vm.y$i -text "Y"] -row 5 -column [expr $col + 1] 821 839 grid [label $vm.z$i -text "Z"] -row 5 -column [expr $col + 2] 822 for {set j 0} {$j < $::rb_coord_num($bod ynum,$w)} {incr j} {823 # puts $::rb_coord($bod ynum,$i,$j)824 set ::x($i,$j) [lindex $::rb_coord($bod ynum,$i,$j) 0]825 set ::y($i,$j) [lindex $::rb_coord($bod ynum,$i,$j) 1]826 set ::z($i,$j) [lindex $::rb_coord($bod ynum,$i,$j) 2]827 set ::lbl($i,$j) [lindex $::rb_coord($bod ynum,$i,$j) 3]840 for {set j 0} {$j < $::rb_coord_num($bodnum,$w)} {incr j} { 841 # puts $::rb_coord($bodnum,$i,$j) 842 set ::x($i,$j) [lindex $::rb_coord($bodnum,$i,$j) 0] 843 set ::y($i,$j) [lindex $::rb_coord($bodnum,$i,$j) 1] 844 set ::z($i,$j) [lindex $::rb_coord($bodnum,$i,$j) 2] 845 set ::lbl($i,$j) [lindex $::rb_coord($bodnum,$i,$j) 3] 828 846 829 847 grid [entry $vm.lblcx$i$j -textvariable ::x($i,$j) -width 8 -takefocus 1] -row [expr $j+6] -column [expr $col] … … 834 852 incr col 4 835 853 } 836 837 putontop $em 838 } 839 840 841 proc RB_Matrix_Update {bodytyp args} { 854 } 855 856 857 858 proc RB_Sort_Inc {bodnum dir site2 args} { 859 for {set i 1} {$i <= $::rb_matrix_num($bodnum)} {incr i} { 860 if {$dir == "inc"} {set site1 [expr $site2 - 1]} 861 if {$dir == "dec"} {set site1 [expr $site2 + 1]} 862 if {$site1 >= 0 && $site1 < $::rb_coord_num($bodnum,1)} { 863 set x1dum $::x($i,$site1) 864 set y1dum $::y($i,$site1) 865 set z1dum $::z($i,$site1) 866 set ::x($i,$site1) $::x($i,$site2) 867 set ::y($i,$site1) $::y($i,$site2) 868 set ::z($i,$site1) $::z($i,$site2) 869 set ::x($i,$site2) $x1dum 870 set ::y($i,$site2) $y1dum 871 set ::z($i,$site2) $z1dum 872 } else {bell} 873 874 875 } 876 } 877 878 proc RB_Matrix_Update {bodnum args} { 842 879 set temp_mat "" 843 880 set temp_car "" … … 846 883 set total "" 847 884 848 for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bod ytyp)} {incr matrixnum} {849 lappend temp_mat "$::rb_mult($bod ytyp,$matrixnum)"850 } 851 852 for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bod ytyp)} {incr matrixnum} {885 for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} { 886 lappend temp_mat "$::rb_mult($bodnum,$matrixnum)" 887 } 888 889 for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodnum)} {incr matrixnum} { 853 890 set temp "" 854 for {set atomnum 1} {$atomnum <= $::::rb_coord_num($bodytyp,1)} {incr atomnum} {891 for {set atomnum 0} {$atomnum < $::::rb_coord_num($bodnum,1)} {incr atomnum} { 855 892 set temp_cart_triplet "$::x($matrixnum,$atomnum) $::y($matrixnum,$atomnum) $::z($matrixnum,$atomnum)" 856 893 lappend temp $temp_cart_triplet … … 858 895 lappend temp_car $temp 859 896 } 860 # puts "Matrix Update Info = $bodynum $temp_mat $temp_car" 861 # ReplaceRigidBody $bodynum $temp_mat $temp_car 862 # incr ::expgui(changed) 863 # RB_Load_RBdata 864 # RB_Control_Panel 1 897 puts "Matrix Update Info = $bodnum $temp_mat $temp_car" 898 ReplaceRigidBody $bodnum $temp_mat $temp_car 899 incr ::expgui(changed) 900 RB_Load_RBdata 901 RB_Control_Panel $bodnum 902 destroy .viewmatrix 865 903 866 904 } … … 1253 1291 wm geometry $con 1150x600+10+10 1254 1292 set ::rb_var_list "" 1293 set ::rb_var_list_tls "" 1294 set ::varnum 1 1295 set ::rb_var_name "var$::varnum" 1255 1296 # putontop $con 1256 1297 grid [frame $con.info -bd 2 -relief groove] -row 1 -column 0 -sticky news 1257 1298 grid columnconfig $con 0 -weight 1 1258 grid [frame $con.con -bd 2 -relief groove] -row 0 -column 0 1299 grid [frame $con.con -bd 2 -relief groove] -row 0 -column 0 1300 grid [frame $con.terminate -bd 2 -relief groove] -row 2 -column 0 1259 1301 1260 1302 … … 1273 1315 grid [label $top.e2 -text "E2"] -row 1 -column 9 -padx 3 1274 1316 grid [label $top.e3 -text "E3"] -row 1 -column 10 -padx 3 1275 grid [label $top.b2 -text " "] -row 1 -column 11 -padx 3 1317 grid [label $top.tlscon1 -text "on/off"] -row 1 -column 11 -padx 3 1318 # grid [label $top.b2 -text " "] -row 1 -column 11 -padx 3 1276 1319 grid [label $top.t11 -text "T11"] -row 1 -column 12 -padx 3 1277 1320 grid [label $top.t22 -text "T22"] -row 1 -column 13 -padx 3 … … 1299 1342 grid [label $top.refcoord -text "Origin"] -row 0 -column 4 -padx 5 -columnspan 3 1300 1343 grid [label $top.refeuler -text "Euler Angles"] -row 0 -column 8 -padx 5 -columnspan 3 1344 grid [label $top.tlscon2 -text "TLS"] -row 0 -column 11 1301 1345 grid [label $top.tls -text "TLS"] -row 0 -column 12 -padx 5 -columnspan 6 1302 1346 # grid [label $top.atoms -text "Atoms in Mapping"] -row 0 -column 6 -padx 5 -columnspan 10 … … 1304 1348 #Determine number of rigid bodies and rigid body mappings 1305 1349 set rb_num [RigidBodyList] 1306 # set rb_phase $::expmap(phaselist)1307 1350 set row 1 1308 1351 foreach phasenum $::expmap(phaselist) { 1309 # puts "phase = $phasenum"1310 1352 foreach bodnum $rb_num { 1311 # puts "bodnum = $bodnum rb_num = $rb_num"1312 1353 set rb_map_num($phasenum,$bodnum) [RigidBodyMappingList $phasenum $bodnum] 1313 # puts "number of maps = rb_map_num($phasenum,$bodnum)" 1314 for {set mapnum 1} {$mapnum <= $rb_map_num($phasenum,$bodnum)} {incr mapnum}{1354 1355 foreach mapnum $rb_map_num($phasenum,$bodnum) { 1315 1356 # puts "mapnum = $mapnum" 1316 grid [checkbutton $main.check($bodnum,$mapnum)] -row $row -column 0 1317 grid [label $main.body($bodnum,$mapnum) -text $bodnum] -row $row -column 1 1318 grid [label $main.phase($bodnum,$mapnum) -text $phasenum] -row $row -column 2 1319 grid [label $main.map($bodnum,$mapnum) -text $mapnum] -row $row -column 3 1320 1321 set ::rb_var($bodnum,$mapnum,x) "" 1322 set ::rb_var($bodnum,$mapnum,y) "" 1323 set ::rb_var($bodnum,$mapnum,z) "" 1324 1325 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,x) ::rb_var($bodnum,$mapnum,y) ::rb_var($bodnum,$mapnum,z) 1326 1327 set ::rb_var($bodnum,$mapnum,e1) "" 1328 set ::rb_var($bodnum,$mapnum,e2) "" 1329 set ::rb_var($bodnum,$mapnum,e3) "" 1330 1331 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,e1) ::rb_var($bodnum,$mapnum,e2) ::rb_var($bodnum,$mapnum,e3) 1332 1333 1334 set ::rb_var($bodnum,$mapnum,t11) "" 1335 set ::rb_var($bodnum,$mapnum,t22) "" 1336 set ::rb_var($bodnum,$mapnum,t33) "" 1337 set ::rb_var($bodnum,$mapnum,t12) "" 1338 set ::rb_var($bodnum,$mapnum,t13) "" 1339 set ::rb_var($bodnum,$mapnum,t23) "" 1340 1341 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,t11) ::rb_var($bodnum,$mapnum,t22) ::rb_var($bodnum,$mapnum,t33) 1342 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,t12) ::rb_var($bodnum,$mapnum,t13) ::rb_var($bodnum,$mapnum,t23) 1343 1344 set ::rb_var($bodnum,$mapnum,l11) "" 1345 set ::rb_var($bodnum,$mapnum,l22) "" 1346 set ::rb_var($bodnum,$mapnum,l33) "" 1347 set ::rb_var($bodnum,$mapnum,l12) "" 1348 set ::rb_var($bodnum,$mapnum,l13) "" 1349 set ::rb_var($bodnum,$mapnum,l23) "" 1350 1351 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,l11) ::rb_var($bodnum,$mapnum,l22) ::rb_var($bodnum,$mapnum,l33) 1352 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,l12) ::rb_var($bodnum,$mapnum,l13) ::rb_var($bodnum,$mapnum,l23) 1353 1354 set ::rb_var($bodnum,$mapnum,s12) "" 1355 set ::rb_var($bodnum,$mapnum,s13) "" 1356 set ::rb_var($bodnum,$mapnum,s21) "" 1357 set ::rb_var($bodnum,$mapnum,s23) "" 1358 set ::rb_var($bodnum,$mapnum,s31) "" 1359 set ::rb_var($bodnum,$mapnum,s32) "" 1360 set ::rb_var($bodnum,$mapnum,saa) "" 1361 set ::rb_var($bodnum,$mapnum,sbb) "" 1362 1363 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,s12) ::rb_var($bodnum,$mapnum,s13) ::rb_var($bodnum,$mapnum,s21) 1364 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,s23) ::rb_var($bodnum,$mapnum,s31) ::rb_var($bodnum,$mapnum,s32) 1365 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,saa) ::rb_var($bodnum,$mapnum,sbb) 1357 grid [checkbutton $main.check($phasenum,$bodnum,$mapnum)] -row $row -column 0 1358 grid [label $main.body($phasenum,$bodnum,$mapnum) -text $bodnum] -row $row -column 1 1359 grid [label $main.phase($phasenum,$bodnum,$mapnum) -text $phasenum] -row $row -column 2 1360 grid [label $main.map($phasenum,$bodnum,$mapnum) -text $mapnum] -row $row -column 3 1361 RB_Load_Vars $phasenum $bodnum $mapnum 1362 # puts "the checkbutton variable is $::rb_var($phasenum,$bodnum,$mapnum,tls)" 1366 1363 1367 1364 # puts $main 1368 grid [button $main.cfefx($bodnum,$mapnum) -command "RB_Con_Button $main.cfefx($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,x) -width 5] -row $row -column 4 1369 grid [button $main.cfefy($bodnum,$mapnum) -command "RB_Con_Button $main.cfefy($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,y) -width 5] -row $row -column 5 1370 grid [button $main.cfefz($bodnum,$mapnum) -command "RB_Con_Button $main.cfefz($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,z) -width 5] -row $row -column 6 1371 grid [label $main.b1($bodnum,$mapnum) -text " "] -row $row -column 7 1372 1373 grid [button $main.eref1($bodnum,$mapnum) -command "RB_Con_Button $main.eref1($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,e1) -width 5] -row $row -column 8 1374 grid [button $main.eref2($bodnum,$mapnum) -command "RB_Con_Button $main.eref2($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,e2) -width 5] -row $row -column 9 1375 grid [button $main.eref3($bodnum,$mapnum) -command "RB_Con_Button $main.eref3($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,e3) -width 5] -row $row -column 10 1376 grid [label $main.b2($bodnum,$mapnum) -text " "] -row $row -column 11 1377 1378 grid [button $main.t11ref($bodnum,$mapnum) -command "RB_Con_Button $main.t11ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,t11) -width 5] -row $row -column 12 1379 grid [button $main.t22ref($bodnum,$mapnum) -command "RB_Con_Button $main.t22ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,t22) -width 5] -row $row -column 13 1380 grid [button $main.t33ref($bodnum,$mapnum) -command "RB_Con_Button $main.t33ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,t33) -width 5] -row $row -column 14 1381 grid [button $main.t12ref($bodnum,$mapnum) -command "RB_Con_Button $main.t12ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,t12) -width 5] -row $row -column 15 1382 grid [button $main.t13ref($bodnum,$mapnum) -command "RB_Con_Button $main.t13ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,t13) -width 5] -row $row -column 16 1383 grid [button $main.t23ref($bodnum,$mapnum) -command "RB_Con_Button $main.t23ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,t23) -width 5] -row $row -column 17 1384 grid [label $main.b3($bodnum,$mapnum) -text " "] -row $row -column 18 1385 1386 grid [button $main.l11ref($bodnum,$mapnum) -command "RB_Con_Button $main.l11ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,l11) -width 5] -row $row -column 19 1387 grid [button $main.l22ref($bodnum,$mapnum) -command "RB_Con_Button $main.l22ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,l22) -width 5] -row $row -column 20 1388 grid [button $main.l33ref($bodnum,$mapnum) -command "RB_Con_Button $main.l33ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,l33) -width 5] -row $row -column 21 1389 grid [button $main.l12ref($bodnum,$mapnum) -command "RB_Con_Button $main.l12ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,l12) -width 5] -row $row -column 22 1390 grid [button $main.l13ref($bodnum,$mapnum) -command "RB_Con_Button $main.l13ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,l13) -width 5] -row $row -column 23 1391 grid [button $main.l23ref($bodnum,$mapnum) -command "RB_Con_Button $main.l23ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,l23) -width 5] -row $row -column 24 1392 grid [label $main.b4($bodnum,$mapnum) -text " "] -row $row -column 25 1393 1394 grid [button $main.s12ref($bodnum,$mapnum) -command "RB_Con_Button $main.s12ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,s12) -width 5] -row $row -column 26 1395 grid [button $main.s13ref($bodnum,$mapnum) -command "RB_Con_Button $main.s13ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,s13) -width 5] -row $row -column 27 1396 grid [button $main.s21ref($bodnum,$mapnum) -command "RB_Con_Button $main.s21ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,s21) -width 5] -row $row -column 28 1397 grid [button $main.s23ref($bodnum,$mapnum) -command "RB_Con_Button $main.s23ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,s23) -width 5] -row $row -column 29 1398 grid [button $main.s31ref($bodnum,$mapnum) -command "RB_Con_Button $main.s31ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,s31) -width 5] -row $row -column 30 1399 grid [button $main.s32ref($bodnum,$mapnum) -command "RB_Con_Button $main.s32ref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,s32) -width 5] -row $row -column 31 1400 grid [button $main.saaref($bodnum,$mapnum) -command "RB_Con_Button $main.saaref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,saa) -width 5] -row $row -column 32 1401 grid [button $main.sbbref($bodnum,$mapnum) -command "RB_Con_Button $main.sbbref($bodnum,$mapnum)" -textvariable ::rb_var($bodnum,$mapnum,sbb) -width 5] -row $row -column 33 1402 1403 1404 set col 4 1365 grid [button $main.cfefx($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.cfefx($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,x) -width 5] -row $row -column 4 1366 grid [button $main.cfefy($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.cfefy($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,y) -width 5] -row $row -column 5 1367 grid [button $main.cfefz($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.cfefz($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,z) -width 5] -row $row -column 6 1368 grid [label $main.b1($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 7 1369 1370 grid [button $main.eref1($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.eref1($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,e1) -width 5] -row $row -column 8 1371 grid [button $main.eref2($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.eref2($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,e2) -width 5] -row $row -column 9 1372 grid [button $main.eref3($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.eref3($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,e3) -width 5] -row $row -column 10 1373 # grid [label $main.b2($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 11 1374 1375 grid [checkbutton $main.tlscon($phasenum,$bodnum,$mapnum) -variable ::rb_var($phasenum,$bodnum,$mapnum,tls) -command "RB_TLS_Onoff $phasenum $main $bodnum $mapnum" -width 5] -row $row -column 11 1376 1377 1378 grid [button $main.t11ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t11ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t11) -width 5] -row $row -column 12 1379 grid [button $main.t22ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t22ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t22) -width 5] -row $row -column 13 1380 grid [button $main.t33ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t33ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t33) -width 5] -row $row -column 14 1381 grid [button $main.t12ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t12ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t12) -width 5] -row $row -column 15 1382 grid [button $main.t13ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t13ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t13) -width 5] -row $row -column 16 1383 grid [button $main.t23ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.t23ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,t23) -width 5] -row $row -column 17 1384 grid [label $main.b3($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 18 1385 1386 grid [button $main.l11ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l11ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l11) -width 5] -row $row -column 19 1387 grid [button $main.l22ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l22ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l22) -width 5] -row $row -column 20 1388 grid [button $main.l33ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l33ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l33) -width 5] -row $row -column 21 1389 grid [button $main.l12ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l12ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l12) -width 5] -row $row -column 22 1390 grid [button $main.l13ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l13ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l13) -width 5] -row $row -column 23 1391 grid [button $main.l23ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.l23ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,l23) -width 5] -row $row -column 24 1392 grid [label $main.b4($phasenum,$bodnum,$mapnum) -text " "] -row $row -column 25 1393 1394 grid [button $main.s12ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s12ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s12) -width 5] -row $row -column 26 1395 grid [button $main.s13ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s13ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s13) -width 5] -row $row -column 27 1396 grid [button $main.s21ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s21ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s21) -width 5] -row $row -column 28 1397 grid [button $main.s23ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s23ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s23) -width 5] -row $row -column 29 1398 grid [button $main.s31ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s31ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s31) -width 5] -row $row -column 30 1399 grid [button $main.s32ref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.s32ref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,s32) -width 5] -row $row -column 31 1400 grid [button $main.saaref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.saaref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,saa) -width 5] -row $row -column 32 1401 grid [button $main.sbbref($phasenum,$bodnum,$mapnum) -command "RB_Con_Button $main.sbbref($phasenum,$bodnum,$mapnum)" -textvariable ::rb_var($phasenum,$bodnum,$mapnum,sbb) -width 5] -row $row -column 33 1402 1403 RB_TLS_Onoff $phasenum $main $bodnum $mapnum 1404 1405 1406 # set col 4 1405 1407 set atomnum $::rb_map_beginning($phasenum,$bodnum,$mapnum) 1406 1408 # puts "first atom = $atomnum" 1409 # set atomlist "atoms in rigid body #$bodnum: " 1410 set atomlist "atoms in rigid body: " 1407 1411 for {set j 1} {$j <=$::rb_coord_num($bodnum,1)} {incr j} { 1408 1412 set atom [atominfo $phasenum $atomnum label] 1409 grid [label $main.rb_site$phasenum$mapnum$j -text "$atom"] -row [expr $row +1] -column $col -padx 5 1413 lappend atomlist $atom 1414 # grid [label $main.rb_site$phasenum$mapnum$j -text "$atom"] -row [expr $row +1] -column $col -padx 5 1410 1415 incr atomnum 1411 incr col1416 # incr col 1412 1417 } 1413 1414 1418 grid [label $main.rb_site$phasenum$mapnum$j -text "$atomlist"] -row [expr $row + 1] -column 4 -padx 5 -columnspan 999 -sticky w 1419 incr row 2 1415 1420 } 1416 1421 } … … 1419 1424 set ::rbaddresses [winfo children .refcon.info.can.f] 1420 1425 1421 set ::rb_var_name "var 1"1426 set ::rb_var_name "var$::varnum" 1422 1427 set free "free" 1423 1428 set const "" 1424 1429 1425 1430 grid [label $con.con.lbl -text "Set Variables Selected Below"] -row 1 -column 1 1426 grid [button $con.con.free -width 2 0-text "Set Free Variable" -command {RB_Con_But_Proc $::rbaddresses free}] -row 2 -column 11427 grid [button $con.con.const -width 2 0-text "Do Not Refine Variables" -command {RB_Con_But_Proc $::rbaddresses ""}] -row 3 -column 11428 grid [button $con.con.var -width 2 0 -text "Set Constrained Variables" -command {RB_Con_But_Proc $::rbaddresses $::rb_var_name}] -row 4 -column 11431 grid [button $con.con.free -width 22 -text "Set Free Variable" -command {RB_Con_But_Proc $::rbaddresses free}] -row 2 -column 1 1432 grid [button $con.con.const -width 22 -text "Do Not Refine Variables" -command {RB_Con_But_Proc $::rbaddresses ""}] -row 3 -column 1 1433 grid [button $con.con.var -width 22 -text "Set Constrained Variables" -command {RB_Con_But_Proc $::rbaddresses $::rb_var_name; incr ::varnum; set ::rb_var_name "var$::varnum"}] -row 4 -column 1 1429 1434 grid [entry $con.con.vare -textvariable ::rb_var_name -width 5] -row 4 -column 2 1430 grid [button $con.con.save -width 20 -text "Assign Variables and Save" -command RB_Var_Assign] -row 5 -column 1 1431 1435 grid [button $con.con.clear -width 22 -text "Clear All Variables" -command {RB_Variable_Clear}] -row 5 -column 1 1436 grid [button $con.terminate.save -width 22 -text "Assign Variables and Save" -command RB_Var_Assign] -row 5 -column 1 1437 grid [button $con.terminate.quit -width 22 -text "Quit" -command {destroy .refcon}] -row 6 -column 1 1438 1439 } 1440 1441 proc RB_Variable_Clear {} { 1442 foreach var $::rb_var_list { 1443 set $var "" 1444 } 1445 foreach var $::rb_var_list_tls { 1446 set $var "" 1447 } 1432 1448 1433 1449 } … … 1436 1452 # puts "$addresses $change" 1437 1453 foreach address $addresses { 1438 set a [eval $address cget - relief]1439 if {$a == " sunken"} {1454 set a [eval $address cget -bg] 1455 if {$a == "yellow"} { 1440 1456 set var [eval $address cget -textvariable] 1441 1457 set $var $change … … 1491 1507 } 1492 1508 } 1493 RB_Var_Set 1494 } 1509 1510 foreach var $::rb_var_list_tls { 1511 if {[set $var] == ""} { 1512 set $var 0 1513 } elseif {[set $var] == "free"} { 1514 set $var [RB_Var_Gen $varcount] 1515 set varcount [set $var] 1516 } else { 1517 # puts [lsearch $varlist [set $var]] 1518 if {[lsearch $varlist [set $var]] == -1} { 1519 lappend varlist [set $var] 1520 # puts $varlist 1521 set rb_variable([set $var]) [RB_Var_Gen $varcount] 1522 set $var $rb_variable([set $var]) 1523 1524 } else { 1525 set $var $rb_variable([set $var]) 1526 } 1527 } 1528 } 1529 1530 RB_Var_Save 1531 incr ::expgui(changed) 1532 destroy .refcon 1533 } 1534 1535 #procedure for enabling refinement flags 1536 proc RB_Ref_FlagEnable {phasenum bodnum mapnum var val args} { 1537 set atomlist "" 1538 set atomnum $::rb_map_beginning($phasenum,$bodnum,$mapnum) 1539 for {set j 1} {$j <=$::rb_coord_num($bodnum,1)} {incr j} { 1540 lappend atomlist $atomnum 1541 incr atomnum 1542 } 1543 atominfo $phasenum $atomlist $var set $val 1544 1545 } 1546 1495 1547 1496 1548 1497 1549 1498 1550 #procedure to send variable numbers to EXP file. 1499 proc RB_Var_Set {args} { 1551 proc RB_Var_Save {args} { 1552 1500 1553 #Determine number of rigid bodies and rigid body mappings 1501 1554 set rb_num [RigidBodyList] … … 1503 1556 foreach bodnum $rb_num { 1504 1557 set rb_map_num($phasenum,$bodnum) [RigidBodyMappingList $phasenum $bodnum] 1505 for {set mapnum 1} {$mapnum <= $rb_map_num($phasenum,$bodnum)} {incr mapnum} { 1506 set rb_list "$::rb_var($bodnum,$mapnum,x) \ 1507 $::rb_var($bodnum,$mapnum,y) $::rb_var($bodnum,$mapnum,z) \ 1508 $::rb_var($bodnum,$mapnum,e1) $::rb_var($bodnum,$mapnum,e2) \ 1509 $::rb_var($bodnum,$mapnum,e3) 0 0 0" 1558 foreach mapnum $rb_map_num($phasenum,$bodnum) { 1559 set refcoordflag 0 1560 set reftlsflag 0 1561 set rb_list "$::rb_var($phasenum,$bodnum,$mapnum,x) \ 1562 $::rb_var($phasenum,$bodnum,$mapnum,y) $::rb_var($phasenum,$bodnum,$mapnum,z) \ 1563 $::rb_var($phasenum,$bodnum,$mapnum,e1) $::rb_var($phasenum,$bodnum,$mapnum,e2) \ 1564 $::rb_var($phasenum,$bodnum,$mapnum,e3) 0 0 0" 1510 1565 RigidBodyVary $phasenum $bodnum $mapnum $rb_list 1511 1512 set rb_tls "$::rb_var($bodnum,$mapnum,t11) $::rb_var($bodnum,$mapnum,t22) \ 1513 $::rb_var($bodnum,$mapnum,t33) $::rb_var($bodnum,$mapnum,t12) \ 1514 $::rb_var($bodnum,$mapnum,t13) $::rb_var($bodnum,$mapnum,t23) \ 1515 $::rb_var($bodnum,$mapnum,l11) $::rb_var($bodnum,$mapnum,l22) \ 1516 $::rb_var($bodnum,$mapnum,l33) $::rb_var($bodnum,$mapnum,l12) \ 1517 $::rb_var($bodnum,$mapnum,l13) $::rb_var($bodnum,$mapnum,l23) \ 1518 $::rb_var($bodnum,$mapnum,s12) $::rb_var($bodnum,$mapnum,s13) \ 1519 $::rb_var($bodnum,$mapnum,s21) $::rb_var($bodnum,$mapnum,s23) \ 1520 $::rb_var($bodnum,$mapnum,s31) $::rb_var($bodnum,$mapnum,s32) \ 1521 $::rb_var($bodnum,$mapnum,saa) $::rb_var($bodnum,$mapnum,sbb)" 1522 RigidBodyTLSVary $phasenum $bodnum $mapnum $rb_tls 1523 1524 puts $rb_list 1525 puts $rb_tls 1566 1567 foreach test $rb_list { 1568 if {$test != 0} { 1569 set refcoordflag 1 1570 } 1571 } 1572 RB_Ref_FlagEnable $phasenum $bodnum $mapnum xref $refcoordflag 1573 1574 if {$::rb_var($phasenum,$bodnum,$mapnum,tls) == 1} { 1575 set rb_tls "$::rb_var($phasenum,$bodnum,$mapnum,t11) $::rb_var($phasenum,$bodnum,$mapnum,t22) \ 1576 $::rb_var($phasenum,$bodnum,$mapnum,t33) $::rb_var($phasenum,$bodnum,$mapnum,t12) \ 1577 $::rb_var($phasenum,$bodnum,$mapnum,t13) $::rb_var($phasenum,$bodnum,$mapnum,t23) \ 1578 $::rb_var($phasenum,$bodnum,$mapnum,l11) $::rb_var($phasenum,$bodnum,$mapnum,l22) \ 1579 $::rb_var($phasenum,$bodnum,$mapnum,l33) $::rb_var($phasenum,$bodnum,$mapnum,l12) \ 1580 $::rb_var($phasenum,$bodnum,$mapnum,l13) $::rb_var($phasenum,$bodnum,$mapnum,l23) \ 1581 $::rb_var($phasenum,$bodnum,$mapnum,s12) $::rb_var($phasenum,$bodnum,$mapnum,s13) \ 1582 $::rb_var($phasenum,$bodnum,$mapnum,s21) $::rb_var($phasenum,$bodnum,$mapnum,s23) \ 1583 $::rb_var($phasenum,$bodnum,$mapnum,s31) $::rb_var($phasenum,$bodnum,$mapnum,s32) \ 1584 $::rb_var($phasenum,$bodnum,$mapnum,saa) $::rb_var($phasenum,$bodnum,$mapnum,sbb)" 1585 puts "TLS param save for $rb_tls" 1586 RigidBodyTLSVary $phasenum $bodnum $mapnum $rb_tls 1587 1588 foreach test $rb_tls { 1589 if {$test != 0} { 1590 set reftlsflag 1 1591 } 1592 } 1593 RB_Ref_FlagEnable $phasenum $bodnum $mapnum uref $reftlsflag 1594 } 1595 incr ::expgui(changed) 1526 1596 1527 1597 } 1528 1598 } 1529 } 1530 } 1531 1532 1599 # puts "phasenumber is $phasenum" 1600 DisplayAllAtoms $phasenum 1601 #need to track body number from button on notebook page. Below is a temporary fix 1602 RB_Control_Panel $::rb_panel 1603 # RB_Populate $::rb_notebook 1 1604 } 1605 } 1606 1607 # procedure to turn tls buttons on or off 1608 proc RB_TLS_Onoff {phasenum main bodnum mapnum} { 1609 1610 lappend tlsparam $main.t11ref($phasenum,$bodnum,$mapnum) $main.t22ref($phasenum,$bodnum,$mapnum) $main.t33ref($phasenum,$bodnum,$mapnum) \ 1611 $main.t12ref($phasenum,$bodnum,$mapnum) $main.t13ref($phasenum,$bodnum,$mapnum) $main.t23ref($phasenum,$bodnum,$mapnum) \ 1612 $main.l11ref($phasenum,$bodnum,$mapnum) $main.l22ref($phasenum,$bodnum,$mapnum) $main.l33ref($phasenum,$bodnum,$mapnum) \ 1613 $main.l12ref($phasenum,$bodnum,$mapnum) $main.l13ref($phasenum,$bodnum,$mapnum) $main.l23ref($phasenum,$bodnum,$mapnum) \ 1614 $main.s12ref($phasenum,$bodnum,$mapnum) $main.s13ref($phasenum,$bodnum,$mapnum) $main.s21ref($phasenum,$bodnum,$mapnum) \ 1615 $main.s23ref($phasenum,$bodnum,$mapnum) $main.s31ref($phasenum,$bodnum,$mapnum) $main.s32ref($phasenum,$bodnum,$mapnum) \ 1616 $main.saaref($phasenum,$bodnum,$mapnum) $main.sbbref($phasenum,$bodnum,$mapnum) 1617 # puts $tlsparam 1618 if {$::rb_var($phasenum,$bodnum,$mapnum,tls) == 0} { 1619 RigidBodyEnableTLS $phasenum $bodnum $mapnum 0 1620 foreach x $tlsparam { 1621 $x config -state disable -relief sunken 1622 } 1623 } else { 1624 RigidBodyEnableTLS $phasenum $bodnum $mapnum 1 1625 foreach x $tlsparam { 1626 $x config -state normal -relief raised 1627 } 1628 } 1629 } 1630 1631 1632 1633 1634 1635 proc RB_Load_Vars {phasenum bodnum mapnum args} { 1636 foreach var $::rb_map_positionvars($phasenum,$bodnum,$mapnum) { 1637 catch {unset temp($var)} 1638 } 1639 1640 foreach var $::rb_map_positionvars($phasenum,$bodnum,$mapnum) { 1641 if {[info exists temp($var)] == "0"} { 1642 set temp($var) $var 1643 } else { 1644 lappend mulvarlist $var 1645 } 1646 } 1647 1648 foreach var $::rb_map_tls_var($phasenum,$bodnum,$mapnum) { 1649 if {[info exists temp($var)] == "0"} { 1650 set temp($var) $var 1651 } else { 1652 lappend mulvarlist $var 1653 } 1654 } 1655 1656 1657 1658 set ::rb_var($phasenum,$bodnum,$mapnum,x) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 0] $mulvarlist] 1659 set ::rb_var($phasenum,$bodnum,$mapnum,y) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 1] $mulvarlist] 1660 set ::rb_var($phasenum,$bodnum,$mapnum,z) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 2] $mulvarlist] 1661 1662 lappend ::rb_var_list ::rb_var($phasenum,$bodnum,$mapnum,x) ::rb_var($phasenum,$bodnum,$mapnum,y) ::rb_var($phasenum,$bodnum,$mapnum,z) 1663 1664 set ::rb_var($phasenum,$bodnum,$mapnum,e1) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 3] $mulvarlist] 1665 set ::rb_var($phasenum,$bodnum,$mapnum,e2) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 4] $mulvarlist] 1666 set ::rb_var($phasenum,$bodnum,$mapnum,e3) [RB_VarSet [lindex $::rb_map_positionvars($phasenum,$bodnum,$mapnum) 5] $mulvarlist] 1667 1668 lappend ::rb_var_list ::rb_var($phasenum,$bodnum,$mapnum,e1) ::rb_var($phasenum,$bodnum,$mapnum,e2) ::rb_var($phasenum,$bodnum,$mapnum,e3) 1669 1670 if {$::rb_map_tls_var($phasenum,$bodnum,$mapnum) != ""} { 1671 1672 1673 set ::rb_var($phasenum,$bodnum,$mapnum,t11) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 0] $mulvarlist] 1674 set ::rb_var($phasenum,$bodnum,$mapnum,t22) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 1] $mulvarlist] 1675 set ::rb_var($phasenum,$bodnum,$mapnum,t33) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 2] $mulvarlist] 1676 set ::rb_var($phasenum,$bodnum,$mapnum,t12) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 3] $mulvarlist] 1677 set ::rb_var($phasenum,$bodnum,$mapnum,t13) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 4] $mulvarlist] 1678 set ::rb_var($phasenum,$bodnum,$mapnum,t23) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 5] $mulvarlist] 1679 1680 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t11) ::rb_var($phasenum,$bodnum,$mapnum,t22) ::rb_var($phasenum,$bodnum,$mapnum,t33) 1681 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t12) ::rb_var($phasenum,$bodnum,$mapnum,t13) ::rb_var($phasenum,$bodnum,$mapnum,t23) 1682 1683 set ::rb_var($phasenum,$bodnum,$mapnum,l11) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 6] $mulvarlist] 1684 set ::rb_var($phasenum,$bodnum,$mapnum,l22) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 7] $mulvarlist] 1685 set ::rb_var($phasenum,$bodnum,$mapnum,l33) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 8] $mulvarlist] 1686 set ::rb_var($phasenum,$bodnum,$mapnum,l12) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 9] $mulvarlist] 1687 set ::rb_var($phasenum,$bodnum,$mapnum,l13) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 10] $mulvarlist] 1688 set ::rb_var($phasenum,$bodnum,$mapnum,l23) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 11] $mulvarlist] 1689 1690 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l11) ::rb_var($phasenum,$bodnum,$mapnum,l22) ::rb_var($phasenum,$bodnum,$mapnum,l33) 1691 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l12) ::rb_var($phasenum,$bodnum,$mapnum,l13) ::rb_var($phasenum,$bodnum,$mapnum,l23) 1692 1693 set ::rb_var($phasenum,$bodnum,$mapnum,s12) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 12] $mulvarlist] 1694 set ::rb_var($phasenum,$bodnum,$mapnum,s13) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 13] $mulvarlist] 1695 set ::rb_var($phasenum,$bodnum,$mapnum,s21) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 14] $mulvarlist] 1696 set ::rb_var($phasenum,$bodnum,$mapnum,s23) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 15] $mulvarlist] 1697 set ::rb_var($phasenum,$bodnum,$mapnum,s31) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 16] $mulvarlist] 1698 set ::rb_var($phasenum,$bodnum,$mapnum,s32) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 17] $mulvarlist] 1699 set ::rb_var($phasenum,$bodnum,$mapnum,saa) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 18] $mulvarlist] 1700 set ::rb_var($phasenum,$bodnum,$mapnum,sbb) [RB_VarSet [lindex $::rb_map_tls_var($phasenum,$bodnum,$mapnum) 19] $mulvarlist] 1701 1702 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s12) ::rb_var($phasenum,$bodnum,$mapnum,s13) ::rb_var($phasenum,$bodnum,$mapnum,s21) 1703 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s23) ::rb_var($phasenum,$bodnum,$mapnum,s31) ::rb_var($phasenum,$bodnum,$mapnum,s32) 1704 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,saa) ::rb_var($phasenum,$bodnum,$mapnum,sbb) 1705 1706 set ::rb_var($phasenum,$bodnum,$mapnum,tls) 1 1707 1708 } else { 1709 set ::rb_var($phasenum,$bodnum,$mapnum,t11) "" 1710 set ::rb_var($phasenum,$bodnum,$mapnum,t22) "" 1711 set ::rb_var($phasenum,$bodnum,$mapnum,t33) "" 1712 set ::rb_var($phasenum,$bodnum,$mapnum,t12) "" 1713 set ::rb_var($phasenum,$bodnum,$mapnum,t13) "" 1714 set ::rb_var($phasenum,$bodnum,$mapnum,t23) "" 1715 1716 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t11) ::rb_var($phasenum,$bodnum,$mapnum,t22) ::rb_var($phasenum,$bodnum,$mapnum,t33) 1717 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,t12) ::rb_var($phasenum,$bodnum,$mapnum,t13) ::rb_var($phasenum,$bodnum,$mapnum,t23) 1718 1719 set ::rb_var($phasenum,$bodnum,$mapnum,l11) "" 1720 set ::rb_var($phasenum,$bodnum,$mapnum,l22) "" 1721 set ::rb_var($phasenum,$bodnum,$mapnum,l33) "" 1722 set ::rb_var($phasenum,$bodnum,$mapnum,l12) "" 1723 set ::rb_var($phasenum,$bodnum,$mapnum,l13) "" 1724 set ::rb_var($phasenum,$bodnum,$mapnum,l23) "" 1725 1726 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l11) ::rb_var($phasenum,$bodnum,$mapnum,l22) ::rb_var($phasenum,$bodnum,$mapnum,l33) 1727 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,l12) ::rb_var($phasenum,$bodnum,$mapnum,l13) ::rb_var($phasenum,$bodnum,$mapnum,l23) 1728 1729 set ::rb_var($phasenum,$bodnum,$mapnum,s12) "" 1730 set ::rb_var($phasenum,$bodnum,$mapnum,s13) "" 1731 set ::rb_var($phasenum,$bodnum,$mapnum,s21) "" 1732 set ::rb_var($phasenum,$bodnum,$mapnum,s23) "" 1733 set ::rb_var($phasenum,$bodnum,$mapnum,s31) "" 1734 set ::rb_var($phasenum,$bodnum,$mapnum,s32) "" 1735 set ::rb_var($phasenum,$bodnum,$mapnum,saa) "" 1736 set ::rb_var($phasenum,$bodnum,$mapnum,sbb) "" 1737 1738 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s12) ::rb_var($phasenum,$bodnum,$mapnum,s13) ::rb_var($phasenum,$bodnum,$mapnum,s21) 1739 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,s23) ::rb_var($phasenum,$bodnum,$mapnum,s31) ::rb_var($phasenum,$bodnum,$mapnum,s32) 1740 lappend ::rb_var_list_tls ::rb_var($phasenum,$bodnum,$mapnum,saa) ::rb_var($phasenum,$bodnum,$mapnum,sbb) 1741 1742 set ::rb_var($phasenum,$bodnum,$mapnum,tls) 0 1743 } 1744 1745 } 1746 1747 proc RB_VarSet {varin mulvarlist args} { 1748 if {$varin == 0} {set varout "" 1749 } else { 1750 set temp [lsearch $mulvarlist $varin] 1751 if {$temp == "-1"} {set varout "free" 1752 } else { 1753 set varout var$varin 1754 } 1755 } 1756 return $varout 1757 } 1533 1758 #RB_Refine_Con - sets matrix to set refinement constrols 1534 1759 #RB_Var_Assign - assigns variable numbers to refinement parameters
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