X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fcxread.F;h=c0319f6f68077484eaeecd2b30c780a0c5ee34c2;hb=afec4447f4d195291d203d2217f242f20812a3e3;hp=7bb2f6a84757a38e6334904b50c159db6fcc40b1;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/wham/src-M/cxread.F b/source/wham/src-M/cxread.F index 7bb2f6a..c0319f6 100644 --- a/source/wham/src-M/cxread.F +++ b/source/wham/src-M/cxread.F @@ -5,6 +5,7 @@ include 'DIMENSIONS.FREE' integer MaxTraj parameter (MaxTraj=2050) + include 'COMMON.CONTROL' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.NAMES' @@ -63,8 +64,15 @@ c write (iout,*) "rpotE",rpotE," iret",iret call xdrffloat_(ixdrf, rt_bath, iret) call xdrfint_(ixdrf, nss, iret) do j=1,nss - call xdrfint_(ixdrf, ihpb(j), iret) - call xdrfint_(ixdrf, jhpb(j), iret) + 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) + endif enddo call xdrfint_(ixdrf, nprop, iret) if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep) @@ -81,8 +89,13 @@ c write (iout,*) "rpotE",rpotE," iret",iret call xdrffloat(ixdrf, rt_bath, iret) call xdrfint(ixdrf, nss, iret) do j=1,nss - call xdrfint(ixdrf, ihpb(j), iret) - call xdrfint(ixdrf, jhpb(j), iret) + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j), iret) + call xdrfint(ixdrf, jdssb(j), iret) + else + call xdrfint(ixdrf, ihpb(j), iret) + call xdrfint(ixdrf, jhpb(j), iret) + endif enddo call xdrfint(ixdrf, nprop, iret) c write (iout,*) "nprop",nprop