unres_package_Oct_2016 from emilial

[unres4.git] / source / unres / io.f90

diff --git a/source/unres/io.f90 b/source/unres/io.f90
index acbbc3d..328d27b 100644 (file)
--- a/source/unres/io.f90
+++ b/source/unres/io.f90
@@ -632,6 +632,7 @@
       endif
 #endif
 !      print *,"Processor",myrank," leaves READRTNS"
+!      write(iout,*) "end readrtns"
       return
       end subroutine readrtns
 !-----------------------------------------------------------------------------
@@ -639,6 +640,7 @@
 !
 ! Read molecular data.
 !
+!      use control, only: ilen
       use control_data
       use geometry_data
       use energy_data
@@ -703,13 +705,13 @@
 ! Zero out tables.
 !      
       do i=1,2*maxres
-       do j=1,3
-         c(j,i)=0.0D0
-         dc(j,i)=0.0D0
+        do j=1,3
+          c(j,i)=0.0D0
+          dc(j,i)=0.0D0
         enddo
       enddo
       do i=1,maxres
-       itype(i)=0
+         itype(i)=0
       enddo
 !-----------------------------
 !
@@ -885,7 +887,7 @@
 !        print *,'Finished reading pdb data'
         if(me.eq.king.or..not.out1file) &
          write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
-         ' nstart_sup=',nstart_sup,"ergwergewrgae"
+         ' nstart_sup=',nstart_sup !,"ergwergewrgae"
 !el        if(.not.allocated(itype_pdb)) 
         allocate(itype_pdb(nres))
         do i=1,nres
@@ -933,8 +935,11 @@
           itype(i)=rescode(i,sequence(i),iscode)
         enddo
 ! Assign initial virtual bond lengths
+!elwrite(iout,*) "test_alloc"
         if(.not.allocated(vbld)) allocate(vbld(2*nres))
+!elwrite(iout,*) "test_alloc"
         if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
+!elwrite(iout,*) "test_alloc"
         do i=2,nres
           vbld(i)=vbl
           vbld_inv(i)=vblinv
@@ -950,34 +955,34 @@
 !      print '(20i4)',(itype(i),i=1,nres)
 !----------------------------
 !el reallocate tables
-      do i=1,maxres2
-       do j=1,3
-         c_alloc(j,i)=c(j,i)
-         dc_alloc(j,i)=dc(j,i)
-        enddo
-      enddo
-      do i=1,maxres
+!      do i=1,maxres2
+!        do j=1,3
+!          c_alloc(j,i)=c(j,i)
+!          dc_alloc(j,i)=dc(j,i)
+!        enddo
+!      enddo
+!      do i=1,maxres
 !elwrite(iout,*) "itype",i,itype(i)
-       itype_alloc(i)=itype(i)
-      enddo
+!        itype_alloc(i)=itype(i)
+!      enddo
 
-      deallocate(c)
-      deallocate(dc)
-      deallocate(itype)
-      allocate(c(3,2*nres+2))
-      allocate(dc(3,0:2*nres))
-      allocate(itype(nres+2))
+!      deallocate(c)
+!      deallocate(dc)
+!      deallocate(itype)
+!      allocate(c(3,2*nres+2))
+!      allocate(dc(3,0:2*nres+2))
+!      allocate(itype(nres+2))
       allocate(itel(nres+2))
 
-      do i=1,2*nres
-       do j=1,3
-         c(j,i)=c_alloc(j,i)
-         dc(j,i)=dc_alloc(j,i)
-        enddo
-      enddo
+!      do i=1,2*nres+2
+!        do j=1,3
+!          c(j,i)=c_alloc(j,i)
+!          dc(j,i)=dc_alloc(j,i)
+!        enddo
+!      enddo
       do i=1,nres+2
-       itype(i)=itype_alloc(i)
-       itel(i)=0
+!        itype(i)=itype_alloc(i)
+        itel(i)=0
       enddo
 !--------------------------
       do i=1,nres
@@ -992,9 +997,9 @@
 #else
         else if (iabs(itype(i)).ne.20) then
 #endif
-         itel(i)=1
+          itel(i)=1
         else
-         itel(i)=2
+          itel(i)=2
         endif  
       enddo
       if(me.eq.king.or..not.out1file)then
@@ -1088,7 +1093,7 @@
         if (nstart_seq.eq.0) nstart_seq=nnt
         if(me.eq.king.or..not.out1file) &
          write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,&
-                       ' nstart_seq=',nstart_seq,"242343453254"
+                       ' nstart_seq=',nstart_seq !,"242343453254"
       endif
 !--- Zscore rms -------
       if (nz_start.eq.0) nz_start=nnt