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Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
[unres.git]
/
source
/
xdrfpdb
/
src
/
xdrf2pdb-m.F
diff --git
a/source/xdrfpdb/src/xdrf2pdb-m.F
b/source/xdrfpdb/src/xdrf2pdb-m.F
index
edbd0d8
..
1fbf5af
100644
(file)
--- a/
source/xdrfpdb/src/xdrf2pdb-m.F
+++ b/
source/xdrfpdb/src/xdrf2pdb-m.F
@@
-13,7
+13,11
@@
character*3 licz
character*8 ucase
external ucase
character*3 licz
character*8 ucase
external ucase
+<<<<<<< HEAD
logical oneletter,iblnk
logical oneletter,iblnk
+=======
+ logical oneletter, iblnk
+>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
integer rescode
external rescode
integer rescode
external rescode
@@
-41,6
+45,7
@@
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
+c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
i=i+1
enddo
nres=i
i=i+1
enddo
nres=i
@@
-53,6
+58,7
@@
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
+c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
i=i+1
enddo
nres=i
i=i+1
enddo
nres=i
@@
-98,9
+104,11
@@
c print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
call xdrffloat(ixdrf, t_bath, iret)
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
call xdrffloat(ixdrf, t_bath, iret)
+ print *,"potE",potE," uconst",uconst," t_bath",t_bath
#ifdef NEWUNRES
call xdrffloat(ixdrf, uconst_back, iret)
#endif
#ifdef NEWUNRES
call xdrffloat(ixdrf, uconst_back, iret)
#endif
+ print *,"uconst_back",uconst_back
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
@@
-113,6
+121,7
@@
c print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
prec=10000.0
isize=0
prec=10000.0
isize=0
+ print *," call xdrf3coord"
call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)