X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fcxread.F;h=a662f7a81bfbebd9846af36d7a665ebafa6c323c;hb=3a74889c3f6514588d40ec326a78f33b3663f5be;hp=65372e329191669458c67a09cd1b5f417312dddc;hpb=65cf5de77c6c6a514a71e841ca5e2302e549d55f;p=unres.git diff --git a/source/wham/src/cxread.F b/source/wham/src/cxread.F index 65372e3..a662f7a 100644 --- a/source/wham/src/cxread.F +++ b/source/wham/src/cxread.F @@ -70,8 +70,15 @@ c print *,"bumbum" write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss #endif do j=1,nss + 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) @@ -96,8 +103,16 @@ c print *,"bumbum" write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss #endif do j=1,nss + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j), iret) + call xdrfint(ixdrf, jdssb(j), iret) +cc idssb(j)=idssb(j)-nres +cc jdssb(j)=jdssb(j)-nres +cc write(iout,*) idssb(j),jdssb(j) + 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