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Makefiles for mpich2 and some corrections to Makefiles
[unres.git]
/
source
/
xdrfpdb
/
src
/
xdrf2pdb.F
diff --git
a/source/xdrfpdb/src/xdrf2pdb.F
b/source/xdrfpdb/src/xdrf2pdb.F
index
c87e9ff
..
c33490b
100644
(file)
--- a/
source/xdrfpdb/src/xdrf2pdb.F
+++ b/
source/xdrfpdb/src/xdrf2pdb.F
@@
-108,8
+108,8
@@
print *,"potE",potE," uconst",uconst
#ifdef NEWUNRES
call xdrffloat(ixdrf, uconst_back, iret)
print *,"potE",potE," uconst",uconst
#ifdef NEWUNRES
call xdrffloat(ixdrf, uconst_back, iret)
-#endif
print *,"uconst_back",uconst_back
print *,"uconst_back",uconst_back
+#endif
call xdrffloat(ixdrf, t_bath, iret)
print *,"t_bath",t_bath
call xdrfint(ixdrf, nss, iret)
call xdrffloat(ixdrf, t_bath, iret)
print *,"t_bath",t_bath
call xdrfint(ixdrf, nss, iret)
@@
-118,6
+118,7
@@
call xdrfint(ixdrf, jhpb(j), iret)
enddo
print *,"nss",nss
call xdrfint(ixdrf, jhpb(j), iret)
enddo
print *,"nss",nss
+ print *," ",(ihpb(j),"-",jhpb(j),j=1,nss)
call xdrfint(ixdrf, nfrag, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
call xdrfint(ixdrf, nfrag, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)