X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=1d6d0828ba4c4b03220846673ff63ce33e581e4a;hb=b027415aa4473b954abef46bec87d13b85b3192b;hp=332a2f7dde18e0a9dccbe1394e7d83ad12585433;hpb=bd2fffd06daaa6c91a52b979d30df91948bb382e;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 332a2f7..1d6d082 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -940,8 +940,8 @@ C 10/03/12 Adam: Recalculate coordinates with new side chain positions call chainbuild endif C Following 2 lines for diagnostics; comment out if not needed - write (iout,*) "After sideadd" - call intout +c write (iout,*) "After sideadd" +c call intout endif if (indpdb.eq.0) then C Read sequence if not taken from the pdb file. @@ -1357,7 +1357,8 @@ C Check whether the specified bridging residues are cystines. C Read preformed bridges. if (ns.gt.0) then read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss) - write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss) + if(fg_rank.eq.0) + & write(iout,*)'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss) if (nss.gt.0) then nhpb=nss C Check if the residues involved in bridges are in the specified list of @@ -1951,7 +1952,12 @@ c---------------------------------------------------------------------------- do i=1,dim tablica(i)=default enddo +#ifdef G77 + aux=lancuch(:ilen(lancuch))//"=" + iread=index(rekord,aux) +#else iread=index(rekord,lancuch(:ilen(lancuch))//"=") +#endif if (iread.eq.0) return iread=iread+ilen(lancuch)+1 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim) @@ -1969,7 +1975,12 @@ c---------------------------------------------------------------------------- do i=1,dim tablica(i)=default enddo +#ifdef G77 + aux=lancuch(:ilen(lancuch))//"=" + iread=index(rekord,aux) +#else iread=index(rekord,lancuch(:ilen(lancuch))//"=") +#endif if (iread.eq.0) return iread=iread+ilen(lancuch)+1 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim) @@ -2485,7 +2496,7 @@ c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i) if (wfrag_(i).gt.0.0d0) then do j=ifrag_(1,i),ifrag_(2,i)-1 do k=j+1,ifrag_(2,i) - write (iout,*) "j",j," k",k +c write (iout,*) "j",j," k",k ddjk=dist(j,k) if (constr_dist.eq.1) then nhpb=nhpb+1 @@ -2610,12 +2621,14 @@ c------------------------------------------------------------------------------ include "DIMENSIONS" include "COMMON.IOUNITS" character*(*) source + character* 256 tmpfile integer ilen external ilen + tmpfile=source(:ilen(source)) write (*,*) "Moving ",source(:ilen(source)), & " from temporary directory to working directory" - write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir - call system("/bin/mv "//source(:ilen(source))//" "//curdir) + write (*,*) "/bin/mv "//tmpfile//" "//curdir + call system("/bin/mv "//tmpfile//" "//curdir) return end c------------------------------------------------------------------------------