Changeset 38d77eb for pdbread.f

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:

• pdbread.f (modified) (15 diffs)

pdbread.f

@@ -32 +32 @@
       dimension cor(3)
       character atm*4,rsn*3,rsno*3,chn,chno,
-     &          rsid*5,rsido*5,line*132
+     &          rsid*5,rsido*5,line*132, logString*255
 
       natp=0
@@ -48 +48 @@
         lunpdb = 99
       else
-        write (*,'(a)')
+        write (logString, '(a)')
      &    ' pdbread> empty file name to read pdb-structure'
 
@@ -57 +57 @@
 
       if (io.le.0) then
-        write (*,'(a,/,a)')
+        write (logString, '(a,/,a)')
      &  ' pdbread> ERROR opening file to read pdb-structure: ',
      &  pdbfil(1:iendst(pdbfil))
@@ -70 +70 @@
 
       if ( line(17:17).ne.' ' )  then
-        write (*,'(a,/,a,/,a,/,2a)')
+        write (logString, '(a,/,a,/,a,/,2a)')
      &  ' pdbread> found alternate atom location: ',
      &  '                !',
@@ -86 +86 @@
 
       if ((natp+1).gt.MXATP) then
-        write (*,'(a,i5,a,/,a)')
+        write (logString, '(a,i5,a,/,a)')
      &  ' pdbread>  >MXATP (',MXATP,') ATOM lines in PDB file ',
      &  pdbfil(1:iendst(pdbfil))
@@ -97 +97 @@
 
         if ((nchp+1).gt.MXCHP) then
-          write (*,'(a,i3,a,/,a)')
+          write (logString, '(a,i3,a,/,a)')
      &    ' pdbread>  >MXCHP (',MXCHP,') chains in PDB file ',
      &    pdbfil(1:iendst(pdbfil))
@@ -106 +106 @@
 
         if ((nrsp+1).gt.MXRSP) then
-          write (*,'(a,i3,a,/,a)')
+          write (logString, '(a,i3,a,/,a)')
      &    ' pdbread>  >MXRSP (',MXRSP,') residues in PDB file ',
      &    pdbfil(1:iendst(pdbfil))
@@ -141 +141 @@
 
         if ((nrsp+1).gt.MXRSP) then
-          write (*,'(a,i3,a,/,a)')
+          write (logString, '(a,i3,a,/,a)')
      &    ' pdbread>  >MXRSP (',MXRSP,') residues in PDB file ',
      &    pdbfil(1:iendst(pdbfil))
@@ -172 +172 @@
       goto 1
 
-    2 write (*,'(a,/,a,/,2a)')
+    2 write (logString, '(a,/,a,/,2a)')
      &  ' pdbread> ERROR reading ATOM line ',
      &  line(:l),
@@ -195 +195 @@
       else
 
-        write (*,'(a,/,a)')
+        write (logString, '(a,/,a)')
      &  ' pdbread> NO atom coordinates selected from file ',
      &  pdbfil(1:iendst(pdbfil))
@@ -245 +245 @@
         nml=nml+1
         if (nml.gt.mxml) then
-          write(*,'(a,i4,2a)')' pdbvars> NUMBER of chains > '
+          write (logString, '(a,i4,2a)')' pdbvars> NUMBER of chains > '
      &                          ,mxml,' in ',' ?'
           stop
@@ -266 +266 @@
 
           if (nrs.gt.mxrs) then
-            write(*,'(a,i4,2a)') ' pdbvars> NUMBER of residues > '
-     &                       ,mxrs,' in ',' ?'
+            write (logString, '(a,i4,2a)') 
+     &         ' pdbvars> NUMBER of residues > ', mxrs, ' in ',' ?'
             stop
           endif
@@ -421 +421 @@
             zat(ii)=zatp(ix)
           else
-            write(*,'(3a)') ' pdbvars> missing PDB atom ',nmat(ii),
-     &       ' is ref. point for SMMP - cannot proceed !'
+            write (logString, '(3a)') ' pdbvars> missing PDB atom ',
+     &         nmat(ii), ' is ref. point for SMMP - cannot proceed !'
           endif
         enddo
@@ -436 +436 @@
 ! ++++++++++
 
-       write(*,*) ' '
-       write(*,*) ' Initial RMSD ',rmsd
+       write (logString, *) ' '
+       write (logString, *) ' Initial RMSD ',rmsd
 
       enddo ! chains(molecules)
@@ -485 +485 @@
             enddo
 
-!            write(*,'(8a)') ' pdbvars> ',atm,' not found in '
+!            write (logString, '(8a)') ' pdbvars> ',atm,' not found in '
 !     #       ,chnp(nc),' ',rsidp(irs),' ',rsnmp(irs)