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Merge branch 'master' into multichain
[unres.git]
/
source
/
xdrfpdb
/
src-M
/
xdrf2pdb.F
diff --git
a/source/xdrfpdb/src-M/xdrf2pdb.F
b/source/xdrfpdb/src-M/xdrf2pdb.F
index
c87e9ff
..
ff7e1f6
100644
(file)
--- a/
source/xdrfpdb/src-M/xdrf2pdb.F
+++ b/
source/xdrfpdb/src-M/xdrf2pdb.F
@@
-106,18
+106,22
@@
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
print *,"potE",potE," uconst",uconst
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
print *,"potE",potE," uconst",uconst
-#ifdef NEWUNRES
- call xdrffloat(ixdrf, uconst_back, iret)
-#endif
- print *,"uconst_back",uconst_back
call xdrffloat(ixdrf, t_bath, iret)
print *,"t_bath",t_bath
call xdrffloat(ixdrf, t_bath, iret)
print *,"t_bath",t_bath
+C#ifdef NEWUNRES
+ call xdrffloat(ixdrf, uconst_back, iret)
+C#endif
+ print *,"uconst_back",uconst_back
+C call xdrffloat(ixdrf, t_bath, iret)
+C print *,"t_bath",t_bath
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
enddo
print *,"nss",nss
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
enddo
print *,"nss",nss
+C call xdrffloat(ixdrf, t_bath, iret)
+C print *,"t_bath",t_bath
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)
@@
-150,7
+154,7
@@
c write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
enddo
enddo
etot=potE
enddo
enddo
etot=potE
- write (tytul,'(a,i6)') "Structure",kk
+ write (tytul,'(a,i6,a,f8.3)') "Structure",kk,"Temp",t_bath
call pdbout(etot,tytul,9)
endif
enddo
call pdbout(etot,tytul,9)
endif
enddo