Adding MARTINI

[unres4.git] / source / wham / io_database.F90

diff --git a/source/wham/io_database.F90 b/source/wham/io_database.F90
index 5b8cad4..41deaff 100644 (file)
--- a/source/wham/io_database.F90
+++ b/source/wham/io_database.F90
@@ -543,6 +543,7 @@ write(iout,*) "end of read database"
 #else
       print *,"before xdrf3dcoord"
       call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
+      print *,"after xdrf3dcoord", iret
 #endif
 #ifdef DEBUG
       write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,2*nres+2)
@@ -1284,24 +1285,34 @@ write(iout,*) "end of read database"
 !      write (iout,*) "xdrf3dfcoord"
 !      call flush(iout)
       call xdrfint_(ixdrf, nss, iret)
+            write (iout,*) "iret",iret
+            write (iout,*) "nss",nss,i,"TUTU"
       do j=1,nss
         call xdrfint_(ixdrf, ihpb(j), iret)
         call xdrfint_(ixdrf, jhpb(j), iret)
+            write(iout,*), ihpb(j),jhpb(j),"TUTU"
       enddo
       call xdrffloat_(ixdrf,real(eini),iret) 
       call xdrffloat_(ixdrf,real(efree),iret) 
+            write(iout,*) "TUTU", eini
+            write(iout,*) "TUTU", efree
       call xdrffloat_(ixdrf,real(rmsdev),iret) 
       call xdrfint_(ixdrf,iscor,iret) 
 #else
       call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
+            write (iout,*) "iret",iret
+            write (iout,*) "nss",nss,i,"TUTU"
 
       call xdrfint(ixdrf, nss, iret)
       do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
         call xdrfint(ixdrf, jhpb(j), iret)
+            write(iout,*), ihpb(j),jhpb(j),"TUTU"
       enddo
       call xdrffloat(ixdrf,real(eini),iret) 
       call xdrffloat(ixdrf,real(efree),iret) 
+            write(iout,*) "TUTU", eini
+            write(iout,*) "TUTU", efree
       call xdrffloat(ixdrf,real(rmsdev),iret) 
       call xdrfint(ixdrf,iscor,iret) 
 #endif
@@ -1491,6 +1502,11 @@ write(iout,*) "end of read database"
         endif
       enddo
       do j=3,nres
+        mnum=molnum(j)
+        itj=itype(j,mnum)
+        if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
+        if (itype(j-1,mnum).eq.ntyp1_molec(mnum)) cycle
+        if (itype(j-2,mnum).eq.ntyp1_molec(mnum)) cycle
         if (theta(j).le.0.0d0) then
           if (iprint.gt.0) &
           write (iout,*) "Zero theta angle(s) in conformation",ii