bug fix for nares

[unres4.git] / source / unres / io.F90

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index abce524..ffce3d7 100644 (file)
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -784,9 +784,10 @@
       call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0)
       call reada(weightcard,'WSBLOC',wsbloc,0.0D0)
       call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0)
+!      print *,"KUR..",wtor_nucl
       call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0)
       call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0)
-      call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,0.0D0)
+      call reada(weightcard,'WCORR3_NUC',wcorr3_nucl,0.0D0)
       call reada(weightcard,'WBOND',wbond,1.0D0)
       call reada(weightcard,'WTOR',wtor,1.0D0)
       call reada(weightcard,'WTORD',wtor_d,1.0D0)
@@ -832,6 +833,26 @@
       weights(17)=wbond
       weights(18)=scal14
       weights(21)=wsccor
+          weights(26)=wvdwpp_nucl
+          weights(27)=welpp
+          weights(28)=wvdwpsb
+          weights(29)=welpsb
+          weights(30)=wvdwsb
+          weights(31)=welsb
+          weights(32)=wbond_nucl
+          weights(33)=wang_nucl
+          weights(34)=wsbloc
+          weights(35)=wtor_nucl
+          weights(36)=wtor_d_nucl
+          weights(37)=wcorr_nucl
+          weights(38)=wcorr3_nucl
+          weights(41)=wcatcat
+          weights(42)=wcatprot
+          weights(46)=wscbase
+          weights(47)=wpepbase
+          weights(48)=wscpho
+          weights(49)=wpeppho
+
       if(me.eq.king.or..not.out1file) &
        write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
         wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
@@ -955,6 +976,8 @@
   34    continue
 !        print *,'Begin reading pdb data'
         call readpdb
+!        call int_from_cart1(.true.)
+
 !        print *,'Finished reading pdb data'
         if(me.eq.king.or..not.out1file) &
          write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
@@ -1033,7 +1056,7 @@
         do i=1,nres_molec(molec)
           itmp=itmp+1
           istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
-          itype(itmp,molec)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
+          itype(itmp,molec)=rescode(i,sequence(i,molec)(1:2),iscode,molec)
         enddo
        endif
 
@@ -1054,7 +1077,7 @@
        nres=0
        do i=1,5
         nres=nres+nres_molec(i)
-        print *,nres_molec(i)
+        print *,"nres_molec",nres,nres_molec(i)
        enddo
        
 ! Assign initial virtual bond lengths
@@ -1069,16 +1092,31 @@
          enddo
 !        print *,nres_molec(i)
         endif
-        if(.not.allocated(vbld)) allocate(vbld(2*nres))
+        print *,nres,"nres"
+        if(.not.allocated(vbld)) then
+           print *, "I DO ENTER" 
+           allocate(vbld(2*nres))
+        endif
         if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
         do i=2,nres
+          if (molnum(i).eq.1) then
           vbld(i)=vbl
           vbld_inv(i)=vblinv
+
+          else
+          vbld(i)=7.0
+          vbld_inv(i)=1.0/7.0
+          endif
         enddo
         do i=2,nres-1
-          print *, "molnum",molnum(i),itype(i,molnum(i)) 
+           if (molnum(i).eq.1) then
+!          print *, "molnum",molnum(i),itype(i,molnum(i)),nres,i 
           vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))
           vbld_inv(i+nres)=dsc_inv(iabs(itype(i,molnum(i))))
+           else
+          vbld(i+nres)=vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+          vbld_inv(i+nres)=1.0/vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+           endif
 !          write (iout,*) "i",i," itype",itype(i,1),
 !     &      " dsc",dsc(itype(i,1))," vbld",vbld(i),vbld(i+nres)
         enddo
@@ -1145,7 +1183,7 @@
       endif
       call read_bridge
 !--------------------------------
-       print *,"tu dochodze"
+!       print *,"tu dochodze"
 ! znamy nres oraz nss można zaalokowac potrzebne tablice
       call alloc_geo_arrays
       call alloc_ener_arrays
@@ -1553,6 +1591,10 @@
           enddo
       endif
       if (i2ndstr.gt.0) call secstrp2dihc
+      if (indpdb.gt.0) then 
+          write(iout,*) "WCHODZE TU!!"
+          call int_from_cart1(.true.)
+      endif
 !      call geom_to_var(nvar,x)
 !      call etotal(energia(0))
 !      call enerprint(energia(0))