Changeset 984 for trunk/addcmds.tcl
- Timestamp:
- Apr 15, 2010 1:31:04 PM (11 years ago)
- File:
-
- 1 edited
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- Added
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trunk/addcmds.tcl
r977 r984 1613 1613 } 1614 1614 1615 set expgui(atmtypelist) {} 1616 proc GetAtmTypes {} { 1617 set ::expgui(atmtypelist) {} 1618 set ::expgui(magtypelist) {} 1619 catch { 1620 set fp [open [file join $::expgui(gsasdir) data atmdata.dat] r] 1621 while {[gets $fp line] >= 0} { 1622 set token [string toupper [string trim [string range $line 2 8]]] 1623 if {$token == ""} continue 1624 # nuclear/magnetic 1625 if {[lindex $token 1] == "N" || [lindex $token 1] == "M"} { 1626 set magarr([lindex $token 0]) 1 1627 continue 1628 } 1629 if {[string is integer $token]} continue 1630 if {[string first "_" $token] != -1} { 1631 set sp [split $token "_"] 1632 if {[lindex $sp 1] == ""} continue 1633 if {! [string is integer [lindex $sp 1]]} continue 1634 } 1635 set tmparr([string toupper $token]) 1 1636 } 1637 set ::expgui(atmtypelist) [array names tmparr] 1638 set ::expgui(magtypelist) [array names magarr] 1639 close $fp 1640 } errmsg 1641 if {$::expgui(debug) && $errmsg != ""} { 1642 puts "GetAtmTypes error: $errmsg" 1643 } 1644 } 1645 1615 1646 # Validate the atoms in the atoms add/phase replace box 1616 1647 # 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 1637 1668 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 1638 CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 PM_147SM SM+3 SM_1521669 CE+3 CE+4 PR PR+3 PR+4 PR_141 ND ND+3 PM PM+3 SM SM+3 SM_152 1639 1670 SM_154 EU EU+2 EU+3 EU_153 GD GD+3 GD_160 TB TB+3 TB_159 DY DY+3 HO 1640 1671 HO+3 HO_165 ER ER+3 TM TM+3 TM_169 YB YB+2 YB+3 LU LU+3 HF HF+4 TA 1641 1672 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 1642 1673 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 1643 PO_210AT AT_210 RN RN_222 FR FR_223 RA RA+2 RA_226 AC AC+3 AC_227 TH1674 AT AT_210 RN RN_222 FR FR_223 RA RA+2 RA_226 AC AC+3 AC_227 TH 1644 1675 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 1645 1676 NP_237 PU PU+3 PU+4 PU+6 PU_239 PU_240 PU_242 AM AM_243 CM CM_244 BK … … 1661 1692 } 1662 1693 if {[lsearch $validatmtypes [string toupper $type]] == -1} { 1663 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" 1694 if {[llength $expgui(atmtypelist)] == 0} GetAtmTypes 1695 if {[lsearch $expgui(atmtypelist) [string toupper $type]] == -1} { 1696 if {[lsearch $expgui(magtypelist) [string toupper $type]] == -1} { 1697 append err " line $row: Atom type $type is not defined in GSAS.\n\n" 1698 } else { 1699 append err " line $row: Atom type $type is not defined for x-rays in GSAS, but is defined for magnetic/nuclear scattering. If you want to use this symbol choose a different type here and change it later in EXPEDT.\n\n" 1700 } 1701 } 1664 1702 } 1665 1703 set name [string trim [$np.e${row}n get]]
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