Changeset 1109 for branches/sandbox/expgui
- Timestamp:
- Jan 18, 2011 4:19:26 PM (10 years ago)
- File:
-
- 1 edited
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branches/sandbox/expgui
r1108 r1109 1248 1248 } else { 1249 1249 append refflag " [mmatominfo $phase $atom ${type}damp] " 1250 } 1250 } 1251 1251 } 1252 1252 set line [format \ … … 1263 1263 [mmatominfo $phase $atom z] \ 1264 1264 [mmatominfo $phase $atom frac] \ 1265 [mmatominfo $phase $atom Uiso] 1265 [mmatominfo $phase $atom Uiso] 1266 1266 ] 1267 1267 } elseif {[atominfo $phase $atom temptype] == "A"} { … … 1277 1277 set maxline A 1278 1278 # aniso 1279 set line [format "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f" \ 1279 set fmt "%3d %-6s %-6s %8s %s%s%s%4d%9.4f" 1280 set line [format $fmt \ 1280 1281 $atom \ 1281 1282 [atominfo $phase $atom label] \ 1282 1283 [atominfo $phase $atom type] \ 1283 1284 $refflag \ 1284 [ atominfo$phase $atom x] \1285 [ atominfo$phase $atom y] \1286 [ atominfo$phase $atom z] \1285 [ShowFixAtom $phase $atom x] \ 1286 [ShowFixAtom $phase $atom y] \ 1287 [ShowFixAtom $phase $atom z] \ 1287 1288 [atominfo $phase $atom mult] \ 1288 [atominfo $phase $atom frac] 1289 [atominfo $phase $atom frac] 1289 1290 ] 1290 1291 append line [format " %9.5f%9.5f%9.5f%9.5f%9.5f%9.5f" \ … … 1294 1295 [atominfo $phase $atom U12] \ 1295 1296 [atominfo $phase $atom U23] \ 1296 [atominfo $phase $atom U13] 1297 [atominfo $phase $atom U13] 1297 1298 ] 1298 1299 } else { … … 1302 1303 } else { 1303 1304 append refflag " [atominfo $phase $atom ${type}damp] " 1304 } 1305 } 1306 set line [format \ 1307 "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f %9.5f" \ 1305 } 1306 } 1307 #set fmt "%3d %-6s %-6s %8s %10.6f%10.6f%10.6f%4d%9.4f %9.5f" 1308 set fmt "%3d %-6s %-6s %8s %s%s%s%4d%9.4f %9.5f" 1309 set line [format $fmt \ 1308 1310 $atom \ 1309 1311 [atominfo $phase $atom label] \ 1310 1312 [atominfo $phase $atom type] \ 1311 1313 $refflag \ 1312 [ atominfo$phase $atom x] \1313 [ atominfo$phase $atom y] \1314 [ atominfo$phase $atom z] \1314 [ShowFixAtom $phase $atom x] \ 1315 [ShowFixAtom $phase $atom y] \ 1316 [ShowFixAtom $phase $atom z] \ 1315 1317 [atominfo $phase $atom mult] \ 1316 1318 [atominfo $phase $atom frac] \ 1317 [atominfo $phase $atom Uiso] 1319 [atominfo $phase $atom Uiso] 1318 1320 ] 1319 1321 } 1320 1322 return $line 1323 } 1324 1325 # format a coordinate from a non-mm phase as 10 chars; mark fixed coordinates differently 1326 proc ShowFixAtom {phase atom var} { 1327 # is this fixed? 1328 set param [string toupper $var] 1329 if {[array name ::fix_param "$phase,$atom,$param"] != ""} { 1330 return [format "%9.5fF" [atominfo $phase $atom $var]] 1331 } else { 1332 return [format "%10.6f" [atominfo $phase $atom $var]] 1333 } 1321 1334 } 1322 1335
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