Changeset 984 for trunk/addcmds.tcl

Timestamp:

Apr 15, 2010 1:31:04 PM (11 years ago)

Author:

toby

Message:

Address ticket #1

File:

• trunk/addcmds.tcl (modified) (3 diffs)

trunk/addcmds.tcl

@@ -1613 +1613 @@
 }
 
+set expgui(atmtypelist) {}
+proc GetAtmTypes {} {
+    set ::expgui(atmtypelist) {}
+    set ::expgui(magtypelist) {}
+    catch {
+        set fp [open [file join $::expgui(gsasdir) data atmdata.dat] r]
+        while {[gets $fp line] >= 0} {
+            set token [string toupper [string trim [string range $line 2 8]]]
+            if {$token == ""} continue
+            # nuclear/magnetic
+            if {[lindex $token 1] == "N" || [lindex $token 1] == "M"} {
+                set magarr([lindex $token 0]) 1
+                continue
+            }
+            if {[string is integer $token]} continue
+            if {[string first "_" $token] != -1} {
+                set sp [split $token "_"]
+                if {[lindex $sp 1] == ""} continue
+                if {! [string is integer [lindex $sp 1]]} continue
+            }
+            set tmparr([string toupper $token]) 1
+        }
+        set ::expgui(atmtypelist) [array names tmparr]
+        set ::expgui(magtypelist) [array names magarr]
+        close $fp
+    } errmsg
+    if {$::expgui(debug) && $errmsg != ""} {
+        puts "GetAtmTypes error: $errmsg"
+    }
+}
+
 # Validate the atoms in the atoms add/phase replace box 
 # returns a null string on error or a list of atoms
@@ -1636 +1667 @@
         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
+        CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 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
+        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
@@ -1661 +1692 @@
         }
         if {[lsearch $validatmtypes [string toupper $type]] == -1} {
-            append err "  line $row: Atom type $type is not defined for x-rays in GSAS. If you are fitting magnetic scattering, this could be defined. If so, use a different type and use EXPEDT to change the type back.\n\n"
+            if {[llength $expgui(atmtypelist)] == 0} GetAtmTypes
+            if {[lsearch $expgui(atmtypelist) [string toupper $type]] == -1} {
+                if {[lsearch $expgui(magtypelist) [string toupper $type]] == -1} {
+                    append err "  line $row: Atom type $type is not defined in GSAS.\n\n"
+                } else {
+                    append err "  line $row: Atom type $type is not defined for x-rays in GSAS, but is defined for magnetic/nuclear scattering. If you want to use this symbol choose a different type here and change it later in EXPEDT.\n\n"
+                }
+            }
         }
         set name [string trim [$np.e${row}n get]]