X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fcontact.f;fp=source%2Fwham%2Fsrc-M%2Fcontact.f;h=91de1d41fe458d82c29d93a1aa64beabe31b22bc;hb=5b0e27e99ac1e61b8b155f3cc6351fac58c391ca;hp=40ed61ddfe3f60bc1927b7709f544b83574de6f1;hpb=664d495e70d14eed4e97f7b8efd2e107dee2fd4e;p=unres.git diff --git a/source/wham/src-M/contact.f b/source/wham/src-M/contact.f index 40ed61d..91de1d4 100644 --- a/source/wham/src-M/contact.f +++ b/source/wham/src-M/contact.f @@ -29,10 +29,10 @@ endif 110 format (a,'(',i3,')',9f8.3) do i=ist,ien-kkk - iti=itype(i) + iti=iabs(itype(i)) if (iti.le.0 .or. iti.gt.ntyp) cycle do j=i+kkk,ien - itj=itype(j) + itj=iabs(itype(j)) if (itj.le.0 .or. itj.gt.ntyp) cycle itypi=iti itypj=itj @@ -94,7 +94,7 @@ 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