Enable toalert in help2.js help2.js #15 for 3EOJ: {config=-1}.count = 3722 conf[1].count = 3722 {config=-1 & @{conf[1]}}.count = 3722 {config=-2}.count = 3722 conf[2].count = 3722 {config=-2 & @{conf[2]}}.count = 3693 {config=-3}.count = 3722 conf[3].count = 3722 {config=-3 & @{conf[3]}}.count = 3369 1-2 = 29 2&! = 29 1-3 = 353 3188 + 158 = 3346 print {%}.count print {locsPerAtomBitset1}.count print {@{atomsNotRepIn[2]}}.count message BOB; select {config=-2 & !@{conf[2]}};show selected; 29 atoms selected 3eoj What Bob puts in conformation 2 [ARG]125:A.CG%A #985 [ARG]125:A.CD%A #987 [ARG]125:A.NE%A #989 [ARG]125:A.CZ%A #991 [ARG]125:A.NH1%A #993 [ARG]125:A.NH2%A #995 [BCL]376:A.CHA%C #3433 [BCL]376:A.C3D%C #3477 [BCL]376:A.C4D%C #3479 [BCL]376:A.CAD%C #3482 [BCL]376:A.OBD%C #3484 [BCL]376:A.CBD%C #3486 [BCL]376:A.CGD%C #3488 [BCL]376:A.O1D%C #3490 [BCL]376:A.O2D%C #3492 [BCL]376:A.CED%C #3494 [BCL]377:A.C1C%C #3546 [BCL]377:A.C2C%C #3548 [BCL]377:A.C3C%C #3550 [BCL]377:A.C4C%C #3552 [BCL]377:A.CMC%C #3554 [BCL]377:A.CAC%C #3556 [BCL]377:A.CBC%C #3558 [BCL]377:A.C15%E #3587 [BCL]377:A.C16%E #3589 [BCL]377:A.C17%E #3591 [BCL]377:A.C18%E #3593 [BCL]377:A.C19%E #3595 [BCL]377:A.C20%E #3597 message ERIC;select {@{conf[2]} & !config=-2}; show selected; What Eric puts in conformation 2 29 atoms selected 3eoj [ARG]125:A.CG%C #986 [ARG]125:A.CD%C #988 [ARG]125:A.NE%C #990 [ARG]125:A.CZ%C #992 [ARG]125:A.NH1%C #994 [ARG]125:A.NH2%C #996 [BCL]376:A.CHA%D #3434 [BCL]376:A.C3D%D #3478 [BCL]376:A.C4D%D #3480 [BCL]376:A.CAD%D #3483 [BCL]376:A.OBD%D #3485 [BCL]376:A.CBD%D #3487 [BCL]376:A.CGD%D #3489 [BCL]376:A.O1D%D #3491 [BCL]376:A.O2D%D #3493 [BCL]376:A.CED%D #3495 [BCL]377:A.C1C%D #3547 [BCL]377:A.C2C%D #3549 [BCL]377:A.C3C%D #3551 [BCL]377:A.C4C%D #3553 [BCL]377:A.CMC%D #3555 [BCL]377:A.CAC%D #3557 [BCL]377:A.CBC%D #3559 [BCL]377:A.C15%F #3588 [BCL]377:A.C16%F #3590 [BCL]377:A.C17%F #3592 [BCL]377:A.C18%F #3594 [BCL]377:A.C19%F #3596 [BCL]377:A.C20%F #3598 3eoj Arg125 N, CA, C, O, CB are %A, %B sidechain CG, CD, NE, CZ, NH1, NH2 %A, %C (no %B) conf=-2 includes sidechain %A but should be %C and includes BCL 376,377 %C, %E but should be %D, %F OLD config=1 vs. conf[1] NEW config=-1 vs. conf[1] AND config=-1 & conf[1] Nth atomNthLocs[N].counts all equal? 1LOC = (config=-N and locsPerAtomBitset1).count same in all configs and = locsPerAtomBitset1. OLD CFGS NEW AND Nth 1LOC 7ucr 97 2 0 0 0 188√ 2wlk 52 2 0 0 0 3eoj AU 24 3 0 2:xxx, 3:xxx 3:xxx 158√ 6o4f 6 2 0 0 0 3pga 4 2 0 0 0 5sop 2 3 0 2:0, 3:xxx 3:xxx 71√ 7s99 1 3 0 2:xxx, 3:xxx 3:xxx 0√ Redone NEW only Confs Delta 1st for counts, second for &=?, third Nth 1cm4 4 0 0 1ijw 2 0 0 5i1r 5 0 0 1zir 2 0 xxx 0 ANALYZED 5qye 6 0 2-6:xxx 7rin 2 0 0 4aoj 2 0 0 3cz3 2 0 0 4nia AU 5 0 3-5:xxx 4dgd 2 0 0 3kqu 4 0 0 4myd AU 2 0 0 6xkc 2 0 0 1bxo 3 0 3:xxx 5pog 2 0 xxx ANALYZED 8a3h 3 0 3:xxx 1bsz 3 0 3:xxx quick 8paz 3 0 3:xxx quick 7rsa 2 0 0 9ins 2 0 0 3hyd 2 0 0 0 Total 28 test cases 1zir: 22 cfgs, A-V Bob puts in 1st conform C I Arg1036, phe1071. %I is in config=-1, -2, -3, -4, -5! %F is in config=-6 %J is in config=-10 %U is in config=-1 thru -21. %V is in config=-22. Bob puts in 2nd conform CEGI Eric puts in 2nd conform DFHJ 5pog: Bob 5 cfgs ABC EF Bob puts 8tj 203 %E in -1 through -4; Eric puts %F in [2]. Bob puts %F in config=-5! (not in 1-4 nor 6-7) 3eoj AU: Bob A-F, 6 cfgs Bob: %A in config=-1 445, -2 98, -3 422, -4 thru -6 445, 0 thereafter. %B 66 413 then 66 thru config=-6. %C 17 17 40 0 17 -6=17 0 onwards. Eric %C: 17 6 23: BCL376,7(AB,CD) ARG125(AC) 125,208(ABC),209,266 for (ii=1;ii<101;ii++){x={%F and config=-@ii}.count;print "Bob " + ii + " " + x;} for (ii=1;ii<101;ii++){x={%F and @{conf[ii]}}.count;print "Eric " + ii + " " + x;} select %C and {@{conf[1]}};show selected; SINGLE LOCATIONS FGIJ VS JMOL: print "FG1locs: " + {locsPerAtomBitset1}.count for (ii = 1; ii <= 5; ii++) { print "Jmol in config=-" + ii + ": " + {locsPerAtomBitset1 and config=-@ii}.count;}