Volume 1 Chapter 10 Display of Hits in Graphics QUEST 2D and 3D Menus
For example, if a search test involves *BCLA then the basic class information will be displayed in the hit.
For example, if you specify SPAC then the space group symbol will be displayed as part of the hit information.
The complete list of items which can be displayed is:
ADAT CCOM ERRO METR PREF RCP6 SYNO
AUTH CODE EVER MSDB PROP RCVO TEMP
BCLA COMP FORM NBSI QUAL REFC TOLE
BATC COOR FSKY NRES RCP1 REMA VOLU
BRV1 DENC INTF NW01 RCP2 RFAC YEAR
BRV2 DENM MATF NW02 RCP3 SIGF ZPRI
CASN DENX MAXA NW03 RCP4 SPAC ZVAL
CATF DISO MDAT PAGE RCP5 SPGN
The content and format of the display output is also controlled by the PRINT
control instruction. This is discussed in detail under PRINT in the SEARCH menu
in Vol.2.If no PRINT instruction is used and no INIT declared then QUEST uses the compact format (option number 8).
If no PRINT instruction is used and INIT is declared then QUEST uses the standard format (option number 10).
In compact format all items are concatenated and separated from each other by //
In standard format each standard reference item starts on a new line, making it much easier to read.
Ex.1 An example of the hit display in compact format is:
---------+---------+---------+---------+---------+---------+---------+---------+ *REFC=ALTENU // *COMP=(+-)-Altenuene // *FORM=C15 H16 O6 // *AUTH=A.T.McPhail,R. W.Miller,D.Harvan,R.W.Pero // *CODE=182(J.Chem.Soc.,Chem.Comm.) // *VOLU= // *PA GE= 682 // *YEAR=1973 // ---------+---------+---------+---------+---------+---------+---------+---------+ Type "K"(Keep), "R"(Reject) or "O"(for list of options)
Ex.2 Another example, in compact format, involving specified items is:
---------+---------+---------+---------+---------+---------+---------+---------+ *REFC=ALDCAR // *COMP=2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime // *SYNO=Aldicarb // *QUAL=orthorhombic form, insecticidal activity // *FO RM=C7 H14 N2 O2 S1 // *AUTH=F.Takusagawa,R.A.Jacobson // *CODE=96(J.Agric.Food C hem.) // *VOLU= 25 // *PAGE= 333 // *YEAR=1977 // *SPAC=Pcab // *ZVAL=8.00 // *Z PRI=1.00 // *NRES=1 // ---------+---------+---------+---------+---------+---------+---------+---------+ Type "K"(Keep), "R"(Reject) or "O"(for list of options)
Ex.3 The same hit as Ex.2 but in standard format would be:
---------+---------+---------+---------+---------+---------+---------+---------+ ALDCAR 2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime Aldicarb orthorhombic form, insecticidal activity C7 H14 N2 O2 S1 F.Takusagawa,R.A.Jacobson J.Agric.Food Chem., 25, 333,1977 *SPAC=Pcab // *ZVAL=8.00 // *ZPRI=1.00 // *NRES=1 // ---------+---------+---------+---------+---------+---------+---------+---------+ Type "K"(Keep), "R"(Reject) or "O"(for list of options)
When a hit is displayed you are prompted to type
If you type R then the hit information is not written to the journal file; the search continues until the next hit is registered or the end of the database is reached.
(a)
--> Options (complete list)
"A" = print/draw Again (restores original)
"B" = list all Bit screens set for this entry
"C" = fast continue printing Refcodes only (no journalling)
"D" = fast continue with Diagrams (No action in CSD V3)
"E" = Exit (logout, i.e. terminate search)
"F" = Fast continue (statistics only, NOJOURNAL, scans whole D/B)
"G" = set Green dialogue text (No action in CSD V3)
"H" = Help
"I" = print Information (hits so far etc.)
"J" = type coordinates; add them to Journal (if entry kept)
"K" = Keep (i.e. copy to save files)
"M" = print More info for this entry
"P" = fast continue, standard Print, no diagrams
"Q" = Quit searching, restart (i.e. re-phrase question)
"R" = Reject this entry (do not add to save file(s))
"S" = Stop (exit) after this entry
"T" = quit and Transfer 'hit' diagram to INPUT menus (V4 and V5 only)
"W" = Write OR-TEP deck to journal (for more info, type "HELP ORTEP")
"X" = eXecute alternative diagram (NOT YET AVAILABLE)
"?" = print all info for this entry, debug format
Type "K"(Keep), "R"(Reject) or "O"(for list of options) It will assist the discussion to re-group these by functional type. This re-grouping is shown in (b).
(b)
K keep (accept) the hit R reject the hit B display all bit screens set for this entry H access the HELP system I display information about the search process and program state J display the reported unit cell dimensions and the atomic coordinates M display more information about this entry W write an ORTEP deck to the Journal file ? display all information for this entry, in debug format C continue searching to the end of the database, displaying only reference codes for each hit F continue searching to the end of the database, displaying only hit statistics P continue searching to the end of the database, displaying each hit in the format shown in Examples 1 and 2 E exit immediately from the search Q quit the search , eg if you wish to reformulate the search question S stop the search after the current hit A clear the screen and display the current hit again O display the complete set of options listed in (a)Options K, R, C, F, P, E, Q, S will be discussed in chapter 11.
Of the second group in (b) probably M and J are most commonly used. The display options of this group will now be illustrated with the hit ALDCAR used earlier.
*REFC=ALDCAR *COMP=2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime // *SYNO=A ldicarb // *QUAL=orthorhombic form, insecticidal activity // *FORM=C7 H14 N2 O2 S1 // *AUTH=F.Takusagawa,R.A.Jacobson // *CODE=96(J.Agric.Food Chem.) // *VOLU= 25 // *PAGE= 333 // *YEAR=1977 // *PROP="Mp. 98-100deg.C // *PREF=ALDCAR // *ADA T=19771118 // *MDAT=19910926 // *MSDB=911014 // *CASN=0 // *NBSI=501145 // *CDRE =5 // *BATC=8 // *TOLE=.40 // *COOR=12 // *SPGN=61 // *SPAC=Pcab // *RFAC=.0930 // *TEMP=295 // *MAXA=16 // *ZVAL=8.00 // *DENM=0 // *DENX=1.170 // *DENC=1.170 // *CELA=10.204 // *CELB=21.155 // *CELC=10.003 // *ALPH=90 // *BETA=90 // *GAMM =90 // *MA27=73093073 // *MA28=0 // *RCP1=10.00299 // *RCP2=10.20399 // *RCP3=21 .15498 // *RCP4=90.0000 // *RCP5=90.0000 // *RCP6=90.0000 // *SIGF=3 // *MATF=3 // *INTF=3 // *CATF=3 // *METR=32 // *BRV2=10 // *BRV1=10 // *RCVO=2159 // *MA43 =1095517251 // *MA44=1095901216 // *SCOR=0 // *MA46=625126 // *MA47=0 // *MA48=0 // *ZPRI=1.00 // *NRES=1 // *BITS=95 // *NW01=216 // *NW02=44 // *NW03=140 // * JRNL=J.Agric.Food Chem. // *BCLA=-123456 // *SUMF=C7 H14 N2 O2 S1 // *MVOL=269.9 13 // *CVOL=2159 // ---------+---------+---------+---------+---------+---------+---------+---------+ Type "K"(Keep), "R"(Reject) or "O"(for list of options)
If you now keep the entry with this display all the above information will be written to the Journal file.
Authors' cell dimensions
a b c alpha beta gamma
10.2040 21.1550 10.0030 90.0 90.0 90.0
C1 -.31600 .42320 .00470
S1 -.24050 .35060 .07290
C2 -.38340 .30110 .09510
C3 -.33920 .23770 .13260
C4 -.47020 .29880 -.03300
C5 -.45520 .33270 .21530
N1 -.56460 .36150 .19380
O1 -.61770 .38340 .31980
C6 -.74140 .41280 .30640
O2 -.79400 .42370 .41440
N2 -.78590 .42450 .18510
C7 -.91540 .45330 .16990
Type "K"(Keep), "R"(Reject) or "O"(for list of options)
If you now keep the entry with this display all the above information, together with the standard reference information, will be written to the Journal file.
>Bit screens set, this entry: 15 16 30 31 32 33 35 51 52 57 62 66 69 76 81 85 87 88 94 97 99 105 111 125 126 127 128 129 130 135 136 137 139 140 146 148 150 151 152 153 155 156 161 162 163 164 166 168 169 172 173 174 177 179 181 183 185 191 192 193 197 198 205 206 207 209 213 214 219 220 221 223 225 227 229 230 234 235 236 237 238 240 241 249 250 251 252 255 256 261 264 267 268 269 270 273 274 275 276 280 296 302 303 309 311 313 314 322 324 328 329 330 332 333 334 343 344 346 348 349 351 354 358 359 364 365 366 370 372 381 382 386 387 388 399 401 402 406 409 411 412 416 425 429 431 432 433 437 438 439 440 443 445 446 447 449 452 453 454 455 456 459 460 461 462 464 466 467 485 491 493 501 505 514 515 523 524 586 683 684 685 686 687 688 689 690 691 693 694 695 697 699 700 701 703 704 705 706 707 708 709 711 712 713 746 748 749 754 762 769 770 773 774 777 778 780 781 782 783 784 785 789 794 795 797 798 800 801 802 803 806 807 809 811 813 815 817 818 821 822 826 828 829 833 838 839 840 842 847 851 853 854 862 864 865 866 871 872 874 876 877 887 889 891 893 901 902 909 918 933 936 949 1059 1066 1079 1086 1088 1095 1096 1110 1118 1132 1143 1148 1149 1151 1165 1180 1182 1186 1205 1340 1365 1368 1375 1377 1378 1411 1414 1421 1424 1435 1453 1454 1456 1458 1461 1489 1493 1494 1498 1499 1503 1563 1570 1575 1577 1578 Type "K"(Keep), "R"(Reject) or "O"(for list of options)
--> Help syntax: "H <text>"
e.g. type "H *ADATe"
or "H acc da" for info on *ADATe .... etc.
Type "K"(Keep), "R"(Reject) or "O"(for list of options)
==>QUEST91
==>Unit L 2 connected, NAME=CSDDBROOT:[RELEASE]MASTER.IDX;1
==>Unit L 5 connected, NAME=TT:[]FOR005.DAT;
==>Unit L 6 connected, NAME=SYS$OUTPUT:.;
==>Unit L11 connected, NAME=CSDROOT:[RELEASE]HELPTEXT.TXT;23
==>Unit L14 connected, NAME=DISK$USER:[DGW1]A.JNL;6
==>Unit L16 connected, NAME=DISK$USER:[DGW1]A.RCO;1
==>Unit L27 connected, NAME=CSDROOT:[RELEASE]REFMASK.IDX;1
==>PRINt 8 selected
FSKY, FORM, COMP, QUAL, SYNO, AUTH, CCOM, REMA, DISO, ERRO,
PROP, SURN, TEXT, NAME, XNAM, REFC, PREF, VOLU, PAGE, SPAC,
ADAT, MDAT, MSDB, CASN, NBSI, CDRE, BATC, CODE, YEAR, BCLA,
TOLE, COOR, SPGN, RFAC, TEMP, MAXA, ZVAL, DENM, DENX, DENC,
RCP1, RCP2, RCP3, RCP4, RCP5, RCP6, SIGF, MATF, INTF, CATF,
METR, BRV2, BRV1, RCVO, SCOR, ZPRI, NRES, NW01, NW02, NW03,
ELEM, CONN, BTES, CLAS, SUMF, RESF, PEPT, PCEL, ACEL, BCEL,
CCEL, FCEL, ICEL, RCEL, RESI, USER
==>SCAN from ALDCAR
==>STOP = 1000
==>Hits kept = 0
==>D/B entries= 1399
Type "K"(Keep), "R"(Reject) or "O"(for list of options)
Done. (ORTEP deck written to journal) Type "K"(Keep), "R"(Reject) or "O"(for list of options)
&&SCREEN:
19771118 19910926 911014 0 501145 5 8 96
1977 11 40 12 61 930 295 16
800 0 1170 1170 102043 211553 100033 900
900 900 73093073 0 1000299 1020399 2115498 900000
900000 900000 3 3 3 3 32 10
10 2159 17437464 0 0 0 48595150 48653232
100 1 95 248 48 140 165 1011
16106618881108869131 54796360 1331611587600447 715601377 207359088 14621358
255627471 549519361 156078211371738838 872473344 975180196 792616252 168296451
201720080 0 134217728 0 0 02012700159 0
8557696261332487158 73977173 486646295 22282668 262662 262180 0
0 0 16779280 16778757 67141634 131083 67109002 0
0 0 0 64 13321 302284800 738197760 9
17969 0 218632192 0
&&TEXT: ( 96, 25, 333,1977) J.Agric.Food Chem.
Directory= 72 88 152 192 200 228 228 228 228 228 248
ALDCAR ALDCAR 25 333Pcab C 7H 14N 2O 2S 1 ..C7 H14 N
2 O2 S1 2-Methyl-2-methylthio-propionaldehyde O-(methylcarbamoyl) oxime orthorho
mbic form, insecticidal activityAldicarbF.Takusagawa,R.A.Jacobson "Mp. 98-100d
eg.C
&&CONN:
Directory= 4 8 8 19 31 31 31 31 31 31 43 43 48
>>Field 12
1 11 1 10
>>Field 13
100 0 1 12
>>Field 15
51001002 51001003 51001004 51001005 52002006 51003007 51006008 51008009
51009010 52009011 51010012
>>Field 16
104050 102150 8102050 101350 101350 5602050 101350 6402050
103050 5602150 6401050 101350
>>Field 22
20200365 30400365 20200467 10000365 20200263 35500277 20200569 45700277
55800277 60900188 59900347 66000100
>>Field 24
7000001 14000002 2000056 2000064 1000081
&&DATA
Directory= 0 48 56 68 104 104 116 140
>>Field 2
2 1 1 0 1 2 1 0
1 1 2 0 0 1 1 6
............
............
>>Field 8
1 1 81 1 1 2 1 3 1 4 1 5 56 1 64 1
1 6 64 2 56 2 1 7
---------+---------+---------+---------+---------+---------+---------+---------+
Type "K"(Keep), "R"(Reject) or "O"(for list of options)