X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fxdrfpdb%2Fsrc%2Fxdrf2x.F;h=e87330887db638d424a19b1dc958c500a2526fc9;hb=3d79e89922e83ded1dd9fe7689d30b45567bd6ef;hp=b6e86cf360434632ea762a7b3c15d83045c03d15;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/xdrfpdb/src/xdrf2x.F b/source/xdrfpdb/src/xdrf2x.F
index b6e86cf..e873308 100644
--- a/source/xdrfpdb/src/xdrf2x.F
+++ b/source/xdrfpdb/src/xdrf2x.F
@@ -3,7 +3,8 @@
       integer ihpb(100),jhpb(100)
       character*80 arg,ctime_start /"0"/,ctime_end /"1000000000"/,
      &  cfreq /"1"/
-      integer time_start,time_end,freq
+      integer*4 time_start,time_end,freq
+c      real time_start,time_end,freq
       
       call getarg(1,arg)
       if (iargc().eq.0) stop
@@ -11,13 +12,13 @@
         call getarg(2,ctime_start)
         read (ctime_start,*) time_start
       else
-        time_start=0.0d0
+        time_start=0
       endif
       if (iargc().gt.2) then
         call getarg(3,ctime_end)
         read (ctime_end,*) time_end
       else
-        time_end=1.0d10
+        time_end=1000000000
       endif
       if (iargc().gt.3) then
         call getarg(4,cfreq)
@@ -31,25 +32,27 @@
       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
@@ -57,9 +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