xdrf2x tests

diff --git a/bin/xdrf2pdb-m b/bin/xdrf2pdb-m
index f4d6531..d3f7fde 100755 (executable)
Binary files a/bin/xdrf2pdb-m and b/bin/xdrf2pdb-m differ

diff --git a/source/xdrfpdb/src/Makefile b/source/xdrfpdb/src/Makefile
index 0e310ce..011ca56 100644 (file)
--- a/source/xdrfpdb/src/Makefile
+++ b/source/xdrfpdb/src/Makefile
@@ -25,7 +25,8 @@ OPT =
 
 FFLAGS = -c ${OPT} 
 
-CPPFLAGS = -DNEWUNRES
+#CPPFLAGS = -DNEWUNRES
+CPPFLAGS =
 
 M4     = m4
 M4FILE = underscore.m4

diff --git a/source/xdrfpdb/src/xdrf2x.F b/source/xdrfpdb/src/xdrf2x.F
index 24ab39d..e873308 100644 (file)
--- a/source/xdrfpdb/src/xdrf2x.F
+++ b/source/xdrfpdb/src/xdrf2x.F
@@ -32,25 +32,27 @@ c      real time_start,time_end,freq
       licz=0
       do while(.true.) 
        call xdrffloat(ixdrf, time, iret)
-c       print *,"time",time," iret",iret
+       print *,"time",time," iret",iret
        if(iret.eq.0) exit
        kk = kk + 1
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
-c       print *,"potE",potE," uconst",uconst
+       print *,"potE",potE," uconst",uconst
 #ifdef NEWUNRES
        call xdrffloat(ixdrf, uconst_back, iret)
 #endif
 c       print *,"uconst_back",uconst_back
        call xdrffloat(ixdrf, t_bath, iret)
-c       print *,"t_bath",t_bath
+       print *,"t_bath",t_bath
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
         call xdrfint(ixdrf, jhpb(j), iret)
        enddo
-c       print *,"nss",nss
+       print *,"nss",nss,(ihpb(j),jhpb(j),j=1,nss)
        call xdrfint(ixdrf, nfrag, iret)
+       call xdrfint(ixdrf, iset, iret)
+       print *,"nfrag",nfrag,"iset",iset
        do i=1,nfrag
         call xdrffloat(ixdrf, qfrag(i), iret)
        enddo
@@ -58,9 +60,10 @@ c       print *,"nss",nss
 
        isize=0
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
-
+        
+       print *,"isize",isize,"iret",iret
        licz=licz+1
-c       print *,licz,time_start,time_end,freq,mod(licz,freq)
+       print *,licz,time_start,time_end,freq,mod(licz,freq)
        if (licz.gt.time_end) exit
        if (licz.ge.time_start .and. mod(licz,freq).eq.0) then
        write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath