Changeset 378

Timestamp:

Dec 4, 2009 5:05:10 PM (13 years ago)

Author:

toby

Message:

# on 2001/04/03 19:16:41, toby did:
fix bug: if error occurs in adding a phase, don't go on to the add atoms page
check for valid atom types

File:

• trunk/addcmds.tcl (modified) (9 diffs, 3 props)

trunk/addcmds.tcl

@@ -115 +115 @@
                 "The following error(s) were found in your input:\n$err" \
                 error 0 "OK" 
+        set expgui(oldphaselist) -1
         return
     }
@@ -145 +146 @@
                  "Error processing space group\nReview error message below" \
                  $b
+        set expgui(oldphaselist) -1
         return
     } else {
@@ -153 +155 @@
                 $b \
                 {Continue Redo} ]
-        if {$opt > 1} return
+        if {$opt > 1} {
+            set expgui(oldphaselist) -1
+            return
+        }
     }
     file delete spg.in spg.out
@@ -884 +889 @@
     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$row)} continue
@@ -895 +925 @@
         if {[set type [string trim [$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]]
@@ -1212 +1245 @@
     set msg [lindex $input 3]
     if {$msg != ""} {
-        grid [label $np.msg -text $msg -fg red -justify left -bd 4 -relief raised] \
-                -column 0 -columnspan 8 -row 20 -sticky ew
+        catch {destroy $np.msg}
+        grid [label $np.msg -text $msg -fg red -anchor center -bd 4 -relief raised] \
+                -column 0 -columnspan 99 -row 20 -sticky ew
     }
 }
@@ -1242 +1276 @@
 proc AddAtomsList {} {
     global expgui expmap
+    # skip if we aborted out of addphase
+    if {$expgui(oldphaselist) == -1} return
     # find the new phase
     set phase {}
@@ -1530 +1566 @@
     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$row)} continue
@@ -1541 +1602 @@
         if {[set type [string trim [$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]]