X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fxdrfpdb%2Fsrc%2Fxdrf2pdb-m.F;h=a12edb8b3753927f8c5e1ff262c273c11e092792;hb=babec4c681888e214510d01818186b2ab6bf49d9;hp=f929efe6f8b0c3ad3322775ca9edd48e188f72a2;hpb=04b2c04745dd6c50732302647d5af2aca8ca3878;p=unres.git

diff --git a/source/xdrfpdb/src/xdrf2pdb-m.F b/source/xdrfpdb/src/xdrf2pdb-m.F
index f929efe..a12edb8 100644
--- 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)