From: Adam Sieradzan Date: Tue, 26 May 2015 12:10:27 +0000 (+0200) Subject: correction of readrtns X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=ad302a188285d46b4af6f809daf9729c6b9b017e correction of readrtns --- diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F index bb1e950..6e88ef3 100644 --- a/source/cluster/wham/src-M/readrtns.F +++ b/source/cluster/wham/src-M/readrtns.F @@ -19,7 +19,7 @@ C #ifdef MPL include 'COMMON.INFO' #endif - integer i + integer i,i1,i2,it1,it2 read (INP,'(a80)') titel call card_concat(controlcard) @@ -96,7 +96,7 @@ C double precision x(maxvar) integer itype_pdb(maxres) logical seq_comp - integer i,j,kkk + integer i,j,kkk,i1,i2,it1,it2 C C Body C @@ -357,9 +357,9 @@ c endif endif call contact(.true.,ncont_ref,icont_ref) endif - if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then - write (iout,'(/a,i3,a)') - & 'The chain contains',ns,' disulfide-bridging cysteines.' + if (ns.gt.0) then +C write (iout,'(/a,i3,a)') +C & 'The chain contains',ns,' disulfide-bridging cysteines.' write (iout,'(20i4)') (iss(i),i=1,ns) if (dyn_ss) then write(iout,*)"Running with dynamic disulfide-bond formation" @@ -481,8 +481,8 @@ C bridging residues. enddo write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.' 20 continue - dhpb(i)=dbr - forcon(i)=fbr +C dhpb(i)=dbr +C forcon(i)=fbr enddo do i=1,nss ihpb(i)=ihpb(i)+nres