Changeset 1126
- Timestamp:
- Mar 29, 2011 4:07:16 PM (13 years ago)
- File:
-
- 1 edited
-
branches/sandbox/rigid.tcl (modified) (22 diffs)
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branches/sandbox/rigid.tcl
r1125 r1126 16 16 source c:/gsas/sandboxexpgui/gsascmds.tcl 17 17 source C:/gsas/sandboxexpgui/rb.tcl 18 puts beforeread18 # puts beforeread 19 19 expload c:/crystals/expgui/rigid/rb6norb.exp 20 20 mapexp 21 puts after21 # puts after 22 22 } else { 23 23 source [file join $expgui(scriptdir) rb.tcl] … … 263 263 set temp_car_group "" 264 264 set total "" 265 puts $::::rb_coord_num($bodytyp,1)265 # puts $::::rb_coord_num($bodytyp,1) 266 266 for {set matrixnum 1} {$matrixnum <= $::rb_matrix_num($bodytyp)} {incr matrixnum} { 267 267 lappend temp_mat $::rb_mult($bodytyp,$matrixnum) … … 275 275 lappend temp_car $temp 276 276 } 277 puts "sites: $::rb_coord_num($bodytyp,1)"278 puts "matrix multiplier: $temp_mat"279 puts "cartesian coords: $temp_car"277 # puts "sites: $::rb_coord_num($bodytyp,1)" 278 # puts "matrix multiplier: $temp_mat" 279 # puts "cartesian coords: $temp_car" 280 280 AddRigidBody $temp_mat $temp_car 281 281 … … 314 314 } 315 315 # delete the rigid body 316 puts "delete rigid body number $bodytyp"316 # puts "delete rigid body number $bodytyp" 317 317 DeleteRigidBody $bodytyp 318 puts "destroy location $location"318 # puts "destroy location $location" 319 319 destroy $location 320 320 # increment expgui … … 582 582 set useflags {} 583 583 foreach i $coords {lappend useflags 1} 584 puts "frcoords $frcoords"585 puts "coords $coords"584 # puts "frcoords $frcoords" 585 # puts "coords $coords" 586 586 # do the fit 587 587 foreach {neworigin newEuler rmsdev newfrac rmsbyatom} \ … … 593 593 # show deviations 594 594 foreach atom $atoms rms $rmsbyatom { 595 puts "[atominfo $phase $atom label]\t$rms"595 # puts "[atominfo $phase $atom label]\t$rms" 596 596 } 597 597 #puts "CalcBody $Euler $cell $coords $origin" … … 654 654 set origin "$::origin1 $::origin2 $::origin3" 655 655 set euler "$::euler1 $::euler2 $::euler3" 656 puts "phase = $::rb_phase"657 puts "bodytyp = $::body_type"658 puts "firstatom = $::rb_finput"659 puts "position = $origin"660 puts "Euler = $euler"656 # puts "phase = $::rb_phase" 657 # puts "bodytyp = $::body_type" 658 # puts "firstatom = $::rb_finput" 659 # puts "position = $origin" 660 # puts "Euler = $euler" 661 661 MapRigidBody $::rb_phase $::body_type $::rb_finput $origin $euler 662 662 incr ::rb_map($::body_type) … … 775 775 776 776 proc RB_unmap_delete {panel x args} { 777 puts $panel777 # puts $panel 778 778 foreach p $::expmap(phaselist) { 779 779 foreach z [RigidBodyMappingList $p $x] { … … 858 858 lappend temp_car $temp 859 859 } 860 puts "Matrix Update Info = $bodynum $temp_mat $temp_car"860 # puts "Matrix Update Info = $bodynum $temp_mat $temp_car" 861 861 # ReplaceRigidBody $bodynum $temp_mat $temp_car 862 862 # incr ::expgui(changed) … … 959 959 destroy $location.display 960 960 set filelist [RB_Import_Data_Type] 961 puts $filelist961 # puts $filelist 962 962 # menubutton $location.but -text "File Type" -menu $location.but.menu 963 963 # grid [frame $location.display -bd 2 -relief groove] -row 1 -column 0 … … 1069 1069 set start_loc [lsearch $::expmap(atomlist_$phase) $::gcon_start] 1070 1070 set ::rb_atom_range [lrange $::expmap(atomlist_$phase) $start_loc [expr $start_loc + $::gcon_atoms - 1]] 1071 puts "location = $start_loc range = $::rb_atom_range"1071 # puts "location = $start_loc range = $::rb_atom_range" 1072 1072 set rownum 1 1073 1073 set colnum 1 … … 1088 1088 if {[expr $colnum % 4] == 0} {incr rownum; set colnum 1} 1089 1089 set atomid [atominfo $phase $atom label] 1090 puts $atomid1090 # puts $atomid 1091 1091 set ::rb_atom_origin_set($atom) 1 1092 1092 grid [checkbutton $main.$atom -text "$atomid" -variable ::rb_atom_origin_set($atom)] -row $rownum -column $colnum … … 1113 1113 } 1114 1114 1115 puts $atom_info_list1115 # puts $atom_info_list 1116 1116 set ::rb_param_x1 [lindex $atom_list 0] 1117 1117 set ::rb_param_x2 [lindex $atom_list 1] … … 1177 1177 } 1178 1178 } 1179 puts "Origin list = $::rb_origin_list"1179 # puts "Origin list = $::rb_origin_list" 1180 1180 } 1181 1181 … … 1200 1200 } 1201 1201 } 1202 puts "Origin list = $::gcon_origin_list"1203 puts "vector 1 list = $vector1list"1204 puts "vector 2 list = $vector2list"1205 puts "number atoms = $::gcon_atoms"1206 puts "start atom = $::gcon_start"1202 # puts "Origin list = $::gcon_origin_list" 1203 # puts "vector 1 list = $vector1list" 1204 # puts "vector 2 list = $vector2list" 1205 # puts "number atoms = $::gcon_atoms" 1206 # puts "start atom = $::gcon_start" 1207 1207 1208 1208 set temp1 [ExtractRigidBody $::rb_phase $::gcon_atoms $::gcon_start $::gcon_origin_list $vector1list $vector2list] 1209 1209 if {[lindex $temp1 0] == {} || [lindex $temp1 1] == {} || [lindex $temp1 2] == {}} { 1210 puts "Geometry Crashed"1210 # puts "Geometry Crashed" 1211 1211 } 1212 1212 #puts "string 1 = [lindex $temp1 0]" … … 1216 1216 set cartesian "" 1217 1217 lappend cartesian [lindex $temp1 2] 1218 puts "Cartesian = $cartesian"1218 #puts "Cartesian = $cartesian" 1219 1219 1220 1220 set bodytyp [AddRigidBody 1 $cartesian] … … 1365 1365 lappend ::rb_var_list ::rb_var($bodnum,$mapnum,saa) ::rb_var($bodnum,$mapnum,sbb) 1366 1366 1367 puts $main1367 # puts $main 1368 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 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 … … 1428 1428 grid [button $con.con.var -width 20 -text "Set Constrained Variables" -command {RB_Con_But_Proc $::rbaddresses $::rb_var_name}] -row 4 -column 1 1429 1429 grid [entry $con.con.vare -textvariable ::rb_var_name -width 5] -row 4 -column 2 1430 1430 grid [button $con.con.save -width 20 -text "Assign Variables and Save" -command RB_Var_Assign] -row 5 -column 1 1431 1431 1432 1432 … … 1434 1434 1435 1435 proc RB_Con_But_Proc {addresses change args} { 1436 puts "$addresses $change"1436 # puts "$addresses $change" 1437 1437 foreach address $addresses { 1438 1438 set a [eval $address cget -relief] … … 1458 1458 1459 1459 1460 proc RB_Var_Assignqw {args} {1461 #Determine number of rigid bodies and rigid body mappings1462 set ::rb_var_used [RigidBodyGetNavNums]1463 set var_count 11464 set rb_num [RigidBodyList]1465 set varnames ""1466 foreach phasenum $::expmap(phaselist) {1467 foreach bodnum $rb_num {1468 set rb_map_num($phasenum,$bodnum) [RigidBodyMappingList $phasenum $bodnum]1469 for {set mapnum 1} {$mapnum <= $rb_map_num($phasenum,$bodnum)} {incr mapnum} {1470 1471 }1472 }1473 }1474 }1475 1460 1476 1461 #procedure to determine next available variable number for GSAS … … 1483 1468 #procedure to assign variable names to relationships 1484 1469 proc RB_Var_Assign {args} { 1470 set ::rb_varlist [RigidBodyGetVarNums] 1485 1471 set varcount 1 1486 1472 set varlist "" … … 1491 1477 } elseif {[set $var] == "free"} { 1492 1478 set $var [RB_Var_Gen $varcount] 1493 set $varcount $var1479 set varcount [set $var] 1494 1480 } else { 1495 lappend varlist $var 1496 } 1497 1498 1499 1500 puts "$var = [set $var]" 1501 puts "list = $varlist" 1502 } 1503 } 1481 # puts [lsearch $varlist [set $var]] 1482 if {[lsearch $varlist [set $var]] == -1} { 1483 lappend varlist [set $var] 1484 # puts $varlist 1485 set rb_variable([set $var]) [RB_Var_Gen $varcount] 1486 set $var $rb_variable([set $var]) 1487 1488 } else { 1489 set $var $rb_variable([set $var]) 1490 } 1491 } 1492 } 1493 RB_Var_Set 1494 } 1495 1496 1497 1498 #procedure to send variable numbers to EXP file. 1499 proc RB_Var_Set {args} { 1500 #Determine number of rigid bodies and rigid body mappings 1501 set rb_num [RigidBodyList] 1502 foreach phasenum $::expmap(phaselist) { 1503 foreach bodnum $rb_num { 1504 set rb_map_num($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" 1510 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 1526 1527 } 1528 } 1529 } 1530 } 1531 1532 1533 #RB_Refine_Con - sets matrix to set refinement constrols 1534 #RB_Var_Assign - assigns variable numbers to refinement parameters 1535 #RB_Var_Set - sends variable numbers back to EXP file.
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