********>Bugfix 43 Author: Daniel R. Roe Date: 04/30/2008 Programs: sander Description: Change sander so that when imin=5, the input trajectory is specified with -y instead of -x. This allows the user to output the minimized frames in the mdcrd file, restoring normal -x use. This patch also modifies the trajene testcase to adjust for the above changes. Fix: This patch acctually affects multiple files. So, run it from the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < bugfix.43 ------------------------------------------------------------------------------ diff -Naur oldsander/src/sander/dynlib.f newsander/src/sander/dynlib.f --- src/sander/dynlib.f 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/dynlib.f 2008-04-28 17:05:19.000000000 -0400 @@ -163,15 +163,9 @@ ! ----- FORMATTED DUMPING ----- if (ntwx > 0) then - if (imin == 5) then - call amopen(MDCRD_UNIT,mdcrd,'O','F','R') - read(MDCRD_UNIT,1000) title - write (6,1000) title - else ! call amopen(MDCRD_UNIT,mdcrd,owrite,'F',facc) call amopen(MDCRD_UNIT,mdcrd,'U','F',facc) if(facc /= 'A') write(MDCRD_UNIT,1000) title - end if end if if (ntwv > 0) then call amopen(MDVEL_UNIT,mdvel,owrite,'F','W') @@ -210,6 +204,7 @@ if ( ntwv > 0 ) close( MDVEL_UNIT ) end if if ( ntwe > 0 ) close( MDEN_UNIT ) + if ( imin == 5 ) close( INPTRAJ_UNIT ) if ( ntpr > 0 ) close( 7 ) if ( icnstph /= 0 ) close ( CPOUT_UNIT ) end if diff -Naur oldsander/src/sander/files.h newsander/src/sander/files.h --- src/sander/files.h 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/files.h 2008-04-28 17:06:45.000000000 -0400 @@ -5,13 +5,13 @@ character(len=256) mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe,redir(8),rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file, inptraj character owrite, facc common /files/ groupbuffer, mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe, owrite, facc,rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file, inptraj ! put this in a separate common block to stop the compiler from ! complaining about misalignment @@ -21,11 +21,13 @@ ! File units ! An I/O Unit resource manager does not exist. integer MDCRD_UNIT +integer INPTRAJ_UNIT integer MDEN_UNIT integer MDINFO_UNIT integer MDVEL_UNIT parameter ( MDINFO_UNIT = 7 ) parameter ( MDCRD_UNIT = 12 ) +parameter ( INPTRAJ_UNIT = 24 ) parameter ( MDEN_UNIT = 15 ) parameter ( MDVEL_UNIT = 13 ) integer, parameter :: CNSTPH_UNIT = 18, CPOUT_UNIT = 19 diff -Naur oldsander/src/sander/mdfil.f newsander/src/sander/mdfil.f --- src/sander/mdfil.f 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/mdfil.f 2008-04-28 17:09:34.000000000 -0400 @@ -44,6 +44,7 @@ mdvel = 'mdvel' mden = 'mden' mdcrd = 'mdcrd' + inptraj = 'inptraj' mdinfo = 'mdinfo' vecs = 'vecs' freqe = 'dummy' @@ -127,6 +128,9 @@ else if (arg == '-x'.or.arg == '-t') then iarg = iarg + 1 call getarg_wrap(iarg,mdcrd) + else if (arg == '-y' ) then + iarg = iarg + 1 + call getarg_wrap(iarg,inptraj) else if (arg == '-inf') then iarg = iarg + 1 call getarg_wrap(iarg,mdinfo) @@ -232,7 +236,7 @@ '-r restrt',/19x,'[-ref refc -x mdcrd -v mdvel -e mden ', & '-idip inpdip -rdip rstdip -mdip mddip ', & '-ng numgroup -remlog remlog -rem [0|1|2] ', & - '-inf mdinfo -radii radii]' & + '-inf mdinfo -radii radii -y inptraj]' & , /, 'Consult the manual for additional options.') end subroutine mdfil @@ -251,6 +255,7 @@ ! '-e MDEN ???', ! '-v MDVEL ???', ! '-x MDCRD ???', +! '-y INPTRAJ input trajectory for imin=5=', ! '-t MDCRD alias for -x MDCRD', ! '-inf MDINFO ???', ! '-idip INPDIP ???', diff -Naur oldsander/src/sander/mdread.f newsander/src/sander/mdread.f --- src/sander/mdread.f 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/mdread.f 2008-05-05 07:46:54.000000000 -0400 @@ -108,7 +108,8 @@ 'RESTRT',restrt(1:70) , 'REFC' ,refc(1:70) , & 'MDVEL' ,mdvel(1:70) , 'MDEN' ,mden(1:70) , & 'MDCRD' ,mdcrd(1:70) , 'MDINFO' ,mdinfo(1:70), & - 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70) + 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70), & + 'INPTRAJ', inptraj(1:70) ! Echo the input file to the user: call echoin(5,6) @@ -1425,6 +1426,15 @@ write(6,'(/2x,a,i3,a)') 'IMIN (',imin,') must be >= 0.' inerr = 1 end if + if (imin==5 .and. ioutfm/=0) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 currently requires formatted mdcrd/inptraj (ioutfm=0).' + inerr=1 + endif + if (imin == 5 .and. ifbox /= 0 .and. ntb /= 0) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 does not support periodic boundaries (ifbox>0, ntb>0).' + inerr = 1 + end if + if (iscale > mxvar) then write(6,9501) iscale,mxvar diff -Naur oldsander/src/sander/trajene.f newsander/src/sander/trajene.f --- src/sander/trajene.f 2008-04-29 09:30:51.000000000 -0400 +++ src/sander/trajene.f 2008-04-30 09:34:19.000000000 -0400 @@ -10,20 +10,40 @@ !+ [Enter a one-line description of subroutine trajene here] subroutine trajene(x,ix,ih,ipairs,ene,ok,qsetup,qpsander) + use nblist,only: fill_tranvec,a,b,c!,alpha,beta,gamma,nbflag,cutoffnb + use constants,only: one,half + implicit none integer ipairs(*) _REAL_ carrms - _REAL_ x(*),ene(*) + _REAL_ x(*),ene(*),oldbox(3),rmu(3) integer ix(*) character(len=4) ih(*) - logical ok,qsetup,qpsander + logical ok,qsetup,qpsander,loutfm integer member,j # include "memory.h" # include "tgtmd.h" +! DAN ROE: Is extra.h still needed? # include "extra.h" -# include "box.h" +! needed for ntb, box +# include "box.h" +!# include "ew_cntrl.h" +!# include "ew_erfc_spline.h" +! needed for nfft +# include "ew_pme_recip.h" +! Needed for INPTRAJ_UNIT, inptraj +# include "files.h" + + loutfm = ioutfm <= 0 + + ! Open the inptraj file for coordinate reading + call amopen(INPTRAJ_UNIT,inptraj,'O','F','R') + + read(INPTRAJ_UNIT,100) title + write (6,100) title + 100 format(a80) member=0 @@ -33,13 +53,67 @@ ! --- read next coordinate set from trajectory - read(12,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) + read(INPTRAJ_UNIT,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) - if (ifbox > 0) read(12,110,end=1000,err=1010) + ! DAN ROE: + ! If box coords are present in trajectory (ntb>0), read them in and + ! update the unit cell and grid size. + if (ntb>0) then + ! 1- Save old box coords. + oldbox(1) = box(1) + oldbox(2) = box(2) + oldbox(3) = box(3) + !write(6,*) "DEBUG: OLDBOX: ",oldbox(1),oldbox(2),oldbox(3) + !write(6,*) "DEBUG: OLDabc: ",a,b,c + + ! 2- Read in current box coords. + read(INPTRAJ_UNIT,'(3f8.3)',end=1000,err=1010) box(1), box(2), box(3) + !write(6,*) "DEBUG: BOX: ",box(1),box(2),box(3) + + ! 3- If the box size has changed, some parameters have to be recalc. + if (box(1)/=oldbox(1).or.box(2)/=oldbox(2).or.box(3)/=oldbox(3)) then + + ! 3a- Calculate box scaling factors + rmu(1) = box(1) / oldbox(1) + rmu(2) = box(2) / oldbox(2) + rmu(3) = box(3) / oldbox(3) + !write(6,*) "DEBUG: RMU: ",rmu(1),rmu(2),rmu(3) + + ! 3b- Update the box + ! DAN ROE: Make sure fill_tranvec is needed. + call redo_ucell(rmu) + call fill_tranvec() + !write(6,*) "DEBUG: NEWabc: ",a,b,c + + ! 3c- Recompute grid sizes + ! RCFFT needs an even dimension for x direction + call compute_nfft((a + one)*half ,nfft1) + nfft1=nfft1*2 + call compute_nfft(b,nfft2) + call compute_nfft(c,nfft3) + endif ! box sizes have changed + + ! DAN ROE: More Debug + !write(6,'(/a)') 'Ewald parameters:' + !write(6,'(5x,4(a,i8))') 'verbose =',verbose, & + ! ', ew_type =',ew_type,', nbflag =',nbflag, & + ! ', use_pme =',use_pme + !write(6,'(5x,4(a,i8))') 'vdwmeth =',vdwmeth, & + ! ', eedmeth =',eedmeth,', netfrc =',netfrc + !write(6, 9002) a, b, c + !write(6, 9003) alpha, beta, gamma + !write(6, 9004) nfft1, nfft2, nfft3 + !write(6, 9006) cutoffnb, dsum_tol + !write(6, 9007) ew_coeff + !write(6, 9005) order + !9002 format (5x,'Box X =',f9.3,3x,'Box Y =',f9.3,3x,'Box Z =',f9.3) + !9003 format (5x,'Alpha =',f9.3,3x,'Beta =',f9.3,3x,'Gamma =',f9.3) + !9004 format (5x,'NFFT1 =',i5 ,7x,'NFFT2 =',i5 ,7x,'NFFT3 =',i5) + !9005 format (5x,'Interpolation order =',i5) + !9006 format (5x,'Cutoff=',f9.3,3x,'Tol =',e9.3) + !9007 format (5x,'Ewald Coefficient =',f9.5) + endif ! ntb>0 - ! --- uncomment this to force box read if prmtop doesn't have it - ! but traj does: - ! READ(12,110,END=1000,ERR=1010) 110 format(10f8.3) member=member+1 @@ -51,13 +125,23 @@ x(l95),ene,carrms,qsetup,qpsander) write (6,364) ene(23),carrms - 364 format ('minimization completed, ENE=',1x,e12.6, & + 364 format ('minimization completed, ENE=',1x,e14.8, & 1x,'RMS=',1x,e12.6) if (master .and. itgtmd == 1) then write (6,'(a,f8.3)') "Final RMSD from reference: ",rmsdvalue end if + ! write the frame to the mdcrd file if the user has set ntwx=1 + ! don't worry about imaging etc since we write the same way it came in + + if (master .and. ntwx >= 1) then + call corpac(x(lcrd),1,natom*3,MDCRD_UNIT,loutfm) + if(ntb > 0) call corpac(box,1,3,MDCRD_UNIT,loutfm) + !elseif (master) then + ! write (6,*) "Not writing coordinates to mdcrd due to NTWX value" + endif + ! ---loop for next coordinate set end do diff -Naur oldsander/test/trajene/mdcrd.out.save newsander/test/trajene/mdcrd.out.save --- test/trajene/mdcrd.out.save 1969-12-31 19:00:00.000000000 -0500 +++ test/trajene/mdcrd.out.save 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