resolving merge conflicts

[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..61893ef 100644 (file)
--- a/source/xdrfpdb/src/xdrf2pdb-m.F
+++ b/source/xdrfpdb/src/xdrf2pdb-m.F
@@ -41,6 +41,7 @@
         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
@@ -53,6 +54,7 @@
         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
@@ -98,9 +100,11 @@ c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
        call xdrffloat(ixdrf, t_bath, iret)
+       print *,"potE",potE," uconst",uconst," t_bath",t_bath
 #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)
@@ -113,6 +117,7 @@ c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
        prec=10000.0
 
        isize=0
+       print *," call xdrf3coord"
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)