Changeset 38d77eb for regul.f


Ignore:
Timestamp:
11/19/09 11:29:48 (14 years ago)
Author:
baerbaer <baerbaer@…>
Branches:
master
Children:
7137e5d
Parents:
32289cd
Message:

Redirected standard out to logString.

SMMP produced a lot of log messages. This became an issue when run in massively
parallel environments. I replaced all writes to standard out to a write to logString.
The next step is to pass this string to a function that writes the messages to a log
file according to their importance and the chosen log level.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@34 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:
1 edited

Legend:

Unmodified
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  • regul.f

    r32289cd r38d77eb  
    4444      wtey = 0.d0
    4545
    46       write(*,'(/,a,2(a,f4.2),/)')
     46      write (logString, '(/,a,2(a,f4.2),/)')
    4747     &  ' ====================== Regularization only',
    4848     &  '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
    … …  
    5050      call minim(2, nsteps, acc)
    5151
    52       write(*,*) ' '
    53       write(*,*) ' ---------- contacts after 1st regularization'
    54       write(*,*) ' '
     52      write (logString, *) ' '
     53      write (logString, *) ' -------- contacts after 1st regularization'
     54      write (logString, *) ' '
    5555      call cnteny(nml)
    56       write(*,*) ' '
     56      write (logString, *) ' '
    5757
    5858      nrs = irsml2(nml)-irsml1(nml)+1
    5959      call rmsdopt(nml,1,nrs,ixatp,xatp,yatp,zatp,0,rm,av1,av2,rmsd)
    6060
    61       write(*,*) ' RMSD = ',rmsd
     61      write (logString, *) ' RMSD = ',rmsd
    6262
    6363! --------------------------------------- fix vars. defined in PDB
    … …  
    7070      ireg = 0
    7171
    72       write(*,'(/,a,2(a,f4.2),/)')
     72      write (logString, '(/,a,2(a,f4.2),/)')
    7373     &  ' ====================== Internal Energy for Hydrogens only',
    7474     &  '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
    … …  
    7676      call minim(1, nsteps, acc)
    7777
    78       write(*,*) ' '
    79       write(*,*) ' ---------- contacs after Emin. for hydrogens'
    80       write(*,*) ' '
     78      write (logString, *) ' '
     79      write (logString, *) ' -------- contacs after Emin. for hydrogens'
     80      write (logString, *) ' '
    8181      call cnteny(nml)
    8282
    … …  
    9898        wtey = 1.d0 - wtrg
    9999
    100         write(*,'(/,a,i2,2(a,e11.3),/)')
     100        write (logString, '(/,a,i2,2(a,e11.3),/)')
    101101     &    ' ================ Minimization #',it,
    102102     &        '   Wt(energy) = ',wtey,'  Wt(regul.) = ',wtrg
    … …  
    107107        call rmsdopt(nml,1,nrs,ixatp,xatp,yatp,zatp,0,rm,av1,av2,rmsd)
    108108
    109         write(*,*) ' '
    110         write(*,*) ' RMSD = ',rmsd
     109        write (logString, *) ' '
     110        write (logString, *) ' RMSD = ',rmsd
    111111
    112112      enddo
    113113
    114       write(*,*) ' '
    115       write(*,*) ' ---------- contacts after full regularization'
    116       write(*,*) ' '
     114      write (logString, *) ' '
     115      write (logString, *) ' ------- contacts after full regularization'
     116      write (logString, *) ' '
    117117      call cnteny(nml)
    118118
    … …  
    120120
    121121! Output of dihedral angles of the regularized structure
    122       write(*,*) 'Dihedral angles of the regularized structure;'
     122      write (logString, *)
     123     &   'Dihedral angles of the regularized structure;'
    123124      call outvar(nml, 'regd.var')
    124125
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