X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fcontact.f;h=fb5a57bf0eed7d6b5ccbf60dae843254d71423e8;hb=2d66111aef48a7db8a87b9f9b3882d640ea53435;hp=5b05d577e0233ac4b3ef9eea30c720cebc049f21;hpb=282e4424a88ba77cdd137d8335c51edcb5963506;p=unres.git diff --git a/source/wham/src/contact.f b/source/wham/src/contact.f index 5b05d57..fb5a57b 100644 --- a/source/wham/src/contact.f +++ b/source/wham/src/contact.f @@ -29,9 +29,9 @@ endif 110 format (a,'(',i3,')',9f8.3) do i=ist,ien-kkk - iti=itype(i) + iti=iabs(itype(i)) do j=i+kkk,ien - itj=itype(j) + itj=iabs(itype(j)) itypi=iti itypj=itj xj = c(1,nres+j)-c(1,nres+i) @@ -92,7 +92,7 @@ c & csc it2=itype(i2) write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)') & i,restyp(it1),i1,restyp(it2),i2,cscore(i), - & sc_cutoff(it1,it2),ddsc(i),ddla(i),ddlb(i), + & sc_cutoff(iabs(it1),iabs(it2)),ddsc(i),ddla(i),ddlb(i), & omt1(i),omt2(i),omt12(i) enddo endif