Changeset 536

Timestamp:

Dec 4, 2009 5:07:49 PM (14 years ago)

Author:

toby

Message:

# on 2002/01/22 22:10:48, toby did:
support changes MM phases (where appropriate)
create a atom type validation routine ValidateAtomsBox? & remove from

addatoms and replacephase2

call UpdateAtomLine? to refresh display of selected atoms
fix minor bug, if a phase is replaced & the number of

atoms remains unchanged

File:

• trunk/addcmds.tcl (modified) (19 diffs, 3 props)

trunk/addcmds.tcl

@@ -1117 +1117 @@
 }
 
-proc addatom {phase top} {
-    global expgui env expmap
-    set np $top.canvas.fr
+# Validate the atoms in the atoms add/phase replace box 
+# returns a null string on error or a list of atoms
+proc ValidateAtomsBox {np} {
     set row 0
     # loop over the defined rows
@@ -1149 +1149 @@
         BK_247 CF CF_249
     }
+    # loop over the defined rows
     while {![catch {grid info $np.e[incr row]t}]} {
         if !{$expgui(UseAtom$row)} continue
@@ -1157 +1158 @@
         }
         if {$line == ""} continue
+
         # validate the input
         if {[set type [string trim [$np.e${row}t get]]] == ""} {
@@ -1175 +1177 @@
         }
         lappend atomlist "$type $x $y $z $o $name I $u"
-    }   
+    }
     if {$err != ""} {
         MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top
-        return
+        return {}
     }
     if {[llength $atomlist] == 0} {
         MyMessageBox -icon warning -message "No atoms to load!" -parent $top
-        return
-    }
+        return {}
+    }
+    return $atomlist
+}
+
+proc addatom {phase top} {
+    global expgui env expmap
+    set np $top.canvas.fr
+    # validate the atoms info
+    set atomlist [ValidateAtomsBox $top $np]
+    if {$atomslist == ""} return
+
     # ok add the atoms!
     set fp [open exptool.in w]
@@ -1320 +1332 @@
             -row 6 -column 0 -columnspan 10 -sticky news
     set w2 [$w.6 getframe]
-    grid [label $w2.1 -text "Uiso or Uequiv: "] -row 1 -column 0
     grid [entry $w2.e -width 10] -column 1 -row 1
     $w2.e delete 0 end
@@ -1329 +1340 @@
             ] -row 2 -column 0 -columnspan 10
     grid [frame $w2.f] -row 3 -column 0 -columnspan 10
-    grid [button $w2.f.iso -text "Set Isotropic" \
-            -command "XformAtomsU $phase [list $numberList] iso" \
-            ] -row 0 -column 0
-    grid [button $w2.f.aniso -text "Set Anisotropic" \
-            -command "XformAtomsU $phase [list $numberList] aniso" \
-            ] -row 0 -column 1
+
+    if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
+        grid [label $w2.1 -text "Uiso or Uequiv: "] -row 1 -column 0
+        grid [button $w2.f.iso -text "Set Isotropic" \
+                -command "XformAtomsU $phase [list $numberList] iso" \
+                ] -row 0 -column 0
+        grid [button $w2.f.aniso -text "Set Anisotropic" \
+                -command "XformAtomsU $phase [list $numberList] aniso" \
+                ] -row 0 -column 1
+    } else {
+        grid [label $w2.1 -text "Uiso: "] -row 1 -column 0
+    }
 
     grid rowconfigure $w 5 -minsize 5
-    grid [TitleFrame $w.8 -bd 6 -relief groove \
-            -text "Erase Atom$suffix"] \
-            -row 8 -column 0 -columnspan 10 -sticky news
-    set w2 [$w.8 getframe]
-    grid [button $w2.do -text "Erase Atom${suffix}" \
-            -command "EraseAtoms $phase [list $numberList] $w" \
-            ] -row 2 -column 0 -columnspan 10
-
+    if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
+        grid [TitleFrame $w.8 -bd 6 -relief groove \
+                -text "Erase Atom$suffix"] \
+                -row 8 -column 0 -columnspan 10 -sticky news
+        set w2 [$w.8 getframe]
+        grid [button $w2.do -text "Erase Atom${suffix}" \
+                -command "EraseAtoms $phase [list $numberList] $w" \
+                ] -row 2 -column 0 -columnspan 10
+    }
 
     grid rowconfigure $w 9 -minsize 5
@@ -1366 +1384 @@
 # transform the coordinates
 proc XformAtomsCoord {phase numberList w1} {
-    global expgui
+    global expgui expmap
+    if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
+        set cmd mmatominfo
+    } else {
+        set cmd atominfo
+    }
     # get the matrix
     foreach v {x y z} {
@@ -1376 +1399 @@
     foreach atom $numberList {
         foreach v {x y z} {
-            set $v [atominfo $phase $atom $v]
+            set $v [$cmd $phase $atom $v]
         }
         foreach v {x y z} {
@@ -1383 +1406 @@
                 set new$v [expr [set new$v] + $matrix(${v}${o})*[set $o]]
             }
-            atominfo $phase $atom $v set [set new$v]
+            $cmd $phase $atom $v set [set new$v]
         }
         incr expgui(changed)
     }
-    DisplayAllAtoms noreset
+    UpdateAtomLine $numberList $phase
 }
 
 # set the occupancies to a single value
 proc XformAtomsOcc {phase numberList w2} {
-    global expgui
+    global expgui expmap
+    if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
+        set cmd mmatominfo
+    } else {
+        set cmd atominfo
+    }
     # get the value
     set val [$w2.e get]
     foreach atom $numberList {
-        atominfo $phase $atom frac set $val
+        $cmd $phase $atom frac set $val
         incr expgui(changed)
     }
-    DisplayAllAtoms noreset
+    UpdateAtomLine $numberList $phase
 }
 
@@ -1423 +1451 @@
         set val [$w2.e get]
         foreach atom $numberList {
-            if {[atominfo $phase $atom temptype] == "I"} {
+            global expmap
+            if {[lindex $expmap(phasetype) [expr {$phase - 1}]] == 4} {
+                mmatominfo $phase $atom Uiso set $val
+            } elseif {[atominfo $phase $atom temptype] == "I"} {
                 atominfo $phase $atom Uiso set $val
             } else {
@@ -1436 +1467 @@
         }
     }
-    DisplayAllAtoms noreset
+    UpdateAtomLine $numberList $phase
 }
 
@@ -1456 +1487 @@
         }
         mapexp
-        DisplayAllAtoms
+        DisplayAllAtoms $phase
         destroy $w2
     }
@@ -1503 +1534 @@
     set file [tk_getOpenFile -parent $top -filetypes $typelist]
     if {![file exists $file]} return
+    # disable during read
+    catch {
+        foreach b "$top.b1 $top.b2 $top.fr.b3" {
+            $b config -state disabled
+        }
+    }
     # read in the file
     set input [$expgui(proc_$format) $file]
@@ -1518 +1555 @@
     # sort the atoms by number, so that empty entries are at the bottom
     sortAddAtoms $phase $top number
+    # reenable
+    catch {
+        foreach b "$top.b1 $top.b2 $top.fr.b3" {
+            $b config -state normal
+        }
+    }
 }
 
@@ -1814 +1857 @@
     # validate coordinates
     set np $top.canvas.fr
-    set row 0
-    # loop over the defined rows
-    set err {}
-    set atomlist {}
-    set validatmtypes {
-        H H-1 H_1 H_2 H_3 HE HE_3 HE_4 LI LI+1 LI_6 LI_7 BE BE+2 B B_10
-        B_11 C CV C_12 C_13 N N_14 N_15 O O-1 O_16 O_17 O_18 F F-1 F_19 NE
-        NE_20 NE_21 NE_22 NA NA+1 NA_23 MG MG+2 MG_24 MG_25 MG_26 AL AL+3
-        AL_27 SI SI+4 SIV SI_28 SI_29 SI_30 P P_31 S S_32 S_33 S_34 CL CL-1
-        CL_35 CL_37 AR AR_36 AR_40 K K+1 K_39 K_41 CA CA+2 CA_40 CA_44 SC SC+3
-        SC_45 TI TI+2 TI+3 TI+4 TI_46 TI_47 TI_48 TI_49 TI_50 V V+2 V+3 V+5
-        V_51 CR CR+2 CR+3 CR_50 CR_52 CR_53 CR_54 MN MN+2 MN+3 MN+4 MN_55 FE
-        FE+2 FE+3 FE_54 FE_56 FE_57 FE_58 CO CO+2 CO+3 CO_59 NI NI+2 NI+3
-        NI_58 NI_60 NI_61 NI_62 NI_64 CU CU+1 CU+2 CU_63 CU_65 ZN ZN+2 ZN_64
-        ZN_66 ZN_67 ZN_68 GA GA+3 GE GE+4 AS AS_75 SE BR BR-1 BR_79 BR_81 KR
-        RB RB+1 SR SR+2 Y Y+3 Y_89 ZR ZR+4 NB NB+3 NB+5 NB_93 MO MO+3 MO+5
-        MO+6 TC TC_98 RU RU+3 RU+4 RH RH+3 RH+4 RH_103 PD PD+2 PD+4 AG AG+1
-        AG+2 CD CD+2 CD_112 CD_113 CD_114 CD_116 IN IN+3 IN_113 IN_115 SN SN+2
-        SN+4 SB SB+3 SB+5 TE I I-1 I_127 XE CS CS+1 CS_133 BA BA+2 LA LA+3 CE
-        CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 PM_147 SM SM+3 SM_152
-        SM_154 EU EU+2 EU+3 EU_153 GD GD+3 GD_160 TB TB+3 TB_159 DY DY+3 HO
-        HO+3 HO_165 ER ER+3 TM TM+3 TM_169 YB YB+2 YB+3 LU LU+3 HF HF+4 TA
-        TA+5 TA_181 W W+6 RE OS OS+4 IR IR+3 IR+4 PT PT+2 PT+4 AU AU+1 AU+3
-        AU_197 HG HG+1 HG+2 TL TL+1 TL+3 PB PB+2 PB+4 BI BI+3 BI+5 BI_209 PO
-        PO_210 AT AT_210 RN RN_222 FR FR_223 RA RA+2 RA_226 AC AC+3 AC_227 TH
-        TH+4 TH_232 PA PA_231 U U+3 U+4 U+6 U_235 U_238 NP NP+3 NP+4 NP+6
-        NP_237 PU PU+3 PU+4 PU+6 PU_239 PU_240 PU_242 AM AM_243 CM CM_244 BK
-        BK_247 CF CF_249
-    }
-    while {![catch {grid info $np.e[incr row]t}]} {
-        if !{$expgui(UseAtom$row)} continue
-        # ignore blank entries
-        set line {}
-        foreach i {t x y z} {
-            append line [string trim [$np.e${row}$i get]]
-        }
-        if {$line == ""} continue
-        # validate the input
-        if {[set type [string trim [$np.e${row}t get]]] == ""} {
-            append err "  line $row: No atom type specified\n"
-        }
-        if {[lsearch $validatmtypes [string toupper $type]] == -1} {
-            append err "  line $row: Atom type $type is invalid for GSAS\n"
-        }
-        set name [string trim [$np.e${row}n get]]
-        if {$name == "(default)"} {set name "/"}
-        if {$name == ""} {set name "/"}
-        foreach i {x y z o u} n {x y z Occ Uiso} {
-            if {[set $i [string trim [$np.e${row}$i get]]] == ""} {
-                append err "  line $row: No value specified for $n\n"
-            } elseif {[catch {expr [set $i]}]} {
-                append err "  line $row: The value for $n is invalid\n"
-            }
-        }
-        lappend atomlist "$type $x $y $z $o $name I $u"
-    }   
-    if {$err != ""} {
-        MyMessageBox -icon warning -message "Note Errors:\n$err" -parent $top
-        return
-    }
-    if {[llength $atomlist] == 0} {
-        MyMessageBox -icon warning -message "No atoms to load!" -parent $top
-        return
-    }
+    # validate the atoms info
+    set atomlist [ValidateAtomsBox $top $np]
+    if {$atomslist == ""} return
 
     pleasewait "updating phase"
@@ -1885 +1867 @@
         phaseinfo $phase $var set $val
     }
+    incr expgui(changed) 
     # delete all atoms
     foreach i $expmap(atomlist_$phase) {
         EraseAtom $i $phase
-    }
-    incr expgui(changed) 8
+        incr expgui(changed) 
+    }
     # write new atoms from table as input to exptool
     set fp [open exptool.in w]
@@ -1898 +1881 @@
     foreach atomline $atomlist {
         puts $fp $atomline
+        incr expgui(changed) 
     }
     close $fp
@@ -1922 +1906 @@
     } errmsg
     # load the revised exp file
-    set oldatomlist $expmap(atomlist_$phase)
     loadexp $expgui(expfile)
     set fp [open exptool.out r]
@@ -1928 +1911 @@
     close $fp
     set err 0
-    if {[llength $oldatomlist] == [llength $expmap(atomlist_$phase))]} {
+    if {[llength $atomlist] != [llength $expmap(atomlist_$phase))]} {
         set err 1
     }