Merge branch 'devel' of mmka: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 f929efe..a12edb8 100644 (file)
--- a/source/xdrfpdb/src/xdrf2pdb-m.F
+++ b/source/xdrfpdb/src/xdrf2pdb-m.F
@@ -12,7 +12,7 @@
       character*8 onethree,cfreq,cntraj,citraj
       character*8 ucase
       external ucase
-      logical oneletter
+      logical oneletter, iblnk
       integer rescode
       external rescode
       
@@ -39,8 +39,8 @@
    10   continue
         nres=i
         i=0
-c        do while (.not.iblnk(sequenc(i+1)(1:1)))
-        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 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
@@ -52,8 +52,8 @@ c        do while (.not.iblnk(sequenc(i+1)(1:1)))
    11   continue
         nres=i
         i=0
-c        do while (.not.iblnk(sequenc(i+1)(1:1)))
-        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 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
@@ -106,9 +106,11 @@ c        do while (.not.iblnk(sequenc(i+1)(1:1)))
        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)
@@ -121,6 +123,7 @@ c        do while (.not.iblnk(sequenc(i+1)(1:1)))
        prec=10000.0
 
        isize=0
+       print *," call xdrf3coord"
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)