X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc-HCD%2Fcxread.F;h=3f6c70bc1434484f7b8f84ea26d9e7d8ab3a1992;hb=e9e7a2a71c54224a033e1fa3f9a60848b688eadb;hp=cd29176ba1f7078a971c811c38f83ee15b09e2b1;hpb=1346fb3959c2eb0a370b11bc6ccad5e4cca27ec9;p=unres.git diff --git a/source/wham/src-HCD/cxread.F b/source/wham/src-HCD/cxread.F index cd29176..3f6c70b 100644 --- a/source/wham/src-HCD/cxread.F +++ b/source/wham/src-HCD/cxread.F @@ -17,7 +17,7 @@ include 'COMMON.VAR' include 'COMMON.GEO' include 'COMMON.PROT' - character*64 nazwa,bprotfile_temp + character*256 nazwa,bprotfile_temp real*4 rtime,rpotE,ruconst,rt_bath,rprop(maxQ) double precision time integer iret,itmp,itraj,ntraj @@ -69,8 +69,6 @@ c call flush(iout) if (dyn_ss) then call xdrfint(ixdrf, idssb(j), iret) call xdrfint(ixdrf, jdssb(j), iret) - idssb(j)=idssb(j)-nres - jdssb(j)=jdssb(j)-nres else call xdrfint_(ixdrf, ihpb(j), iret) call xdrfint_(ixdrf, jhpb(j), iret) @@ -171,8 +169,12 @@ c call flush(iout) c(j,i+nres+nnt-1)=xoord(j,i+nres) enddo enddo +c write (iout,*) "Before boxshift" +c call flush(iout) c Box shift - call oligomer +c call oligomer +c write (iout,*) "After oligomer" +c call flush(iout) do i=1,nres do j=1,3 xoord(j,i)=c(j,i) @@ -184,7 +186,8 @@ c Box shift enddo enddo c end change - +c write (iout,*) "Before islice" +c call flush(iout) if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset & .or. iset.eq.myparm)) then ii=ii+1