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removed MPI form CMakeLists.txt in xdrfpdb
[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
ce89680
..
a12edb8
100644
(file)
--- a/
source/xdrfpdb/src/xdrf2pdb-m.F
+++ b/
source/xdrfpdb/src/xdrf2pdb-m.F
@@
-106,9
+106,11
@@
c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
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)
@@
-121,6
+123,7
@@
c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
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)