DO zmiany czytanie pisanie i cutoff

[unres.git] / source / unres / src_MD-M / parmread.F

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 154fcf4..bd2165b 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -59,7 +59,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia
 c and Stokes' radii of the peptide group and side chains
 c
 #ifdef CRYST_BOND
-      read (ibond,*) vbldp0,akp,mp,ip,pstok
+      read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok
       do i=1,ntyp
         nbondterm(i)=1
         read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
@@ -71,7 +71,7 @@ c
         endif
       enddo
 #else
-      read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
+      read (ibond,*) junk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok
       do i=1,ntyp
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i)),msc(i),isc(i),restok(i)
@@ -388,13 +388,15 @@ C
       enddo
       call flush(iout)
       endif
-      write (2,*) "Start reading THETA_PDB"
+      write (2,*) "Start reading THETA_PDB",ithep_pdb
       do i=1,ntyp
-        read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+c      write (2,*) 'i=',i
+        read (ithep_pdb,*,err=111,end=111)
+     &     a0thet(i),(athet(j,i,1,1),j=1,2),
      &    (bthet(j,i,1,1),j=1,2)
-        read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
-        read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
-        read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+        read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+        read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+        read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
         sigc0(i)=sigc0(i)**2
       enddo
       do i=1,ntyp
@@ -539,6 +541,7 @@ C
 C Read the parameters of the probability distribution/energy expression
 C of the side chains.
 C
+      write (2,*) "Start reading ROTAM_PDB"
       do i=1,ntyp
         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
         if (i.eq.10) then
@@ -577,6 +580,7 @@ C
         endif
       enddo
       close (irotam_pdb)
+      write (2,*) "End reading ROTAM_PDB"
 #endif
       close(irotam)