X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Freadrtns_CSA.F;h=da28aa34ed97f6f0af4dd15fc32848778b57ac3f;hb=041d784829a503b7d6fb6de2bf7249685132274b;hp=f120ec73dda73e1b91b77eeec9c619204391fb46;hpb=60f96b7e80a20922d99bac9b854cf106b25b042c;p=unres.git diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F index f120ec7..da28aa3 100644 --- a/source/unres/src-HCD-5D/readrtns_CSA.F +++ b/source/unres/src-HCD-5D/readrtns_CSA.F @@ -1215,8 +1215,6 @@ c write (iout,*) "After read_dist_constr nhpb",nhpb C endif -c write (iout,*) "iranconf",iranconf," extconf",extconf, -c & " start_from_models",start_from_model if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 & .and. modecalc.ne.8 .and. modecalc.ne.9 .and. & modecalc.ne.10) then @@ -1230,11 +1228,16 @@ C initial geometry. read(inp,'(8f10.5)',end=36,err=36) & ((c(l,k),l=1,3),k=1,nres), & ((c(l,k+nres),l=1,3),k=nnt,nct) + if (nnt.gt.1) c(:,nres+1)=c(:,1) + if (nct.lt.nres) c(:,2*nres)=c(:,nres) c write (iout,*) "Exit READ_CART" c write (iout,'(8f10.5)') c & ((c(l,k),l=1,3),k=1,nres), c & ((c(l,k+nres),l=1,3),k=nnt,nct) call cartprint + do j=1,3 + dc(j,0)=c(j,1) + enddo do i=1,nres-1 do j=1,3 dc(j,i)=c(j,i+1)-c(j,i)