X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio.F90;h=86b40ef3f830fb08df11d8ec5f3f1a83fc41c4b5;hb=41585054482bea08de6120a0ec991bc5288c9fe5;hp=1a857959ea43ffcda20f9a86cabda2cc8deb43a1;hpb=aa10e88041f16954d81953a1ecfbfc956e089f72;p=unres4.git

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index 1a85795..86b40ef 100644
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -225,7 +225,7 @@
                fail=.true.
                ii=0
                do while (fail .and. ii .le. maxsi)
-                 call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail)
+                 call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail,molnum(i))
                  ii = ii+1
                enddo
              endif
@@ -849,8 +849,9 @@
           weights(41)=wcatcat
           weights(42)=wcatprot
           weights(46)=wscbase
-          weights(47)=wscpho
-          weights(48)=wpeppho
+          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,&
@@ -1003,7 +1004,7 @@
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
-              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail,molnum(i))
               nsi=nsi+1
             enddo
             if(fail) write(iout,*)'Adding sidechain failed for res ',&
@@ -1055,7 +1056,8 @@
         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)
+          sequence(i,molec)=sequence(i,molec)(1:2)
+          itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
         enddo
        endif
 
@@ -1098,13 +1100,24 @@
         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)),nres,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
@@ -1171,7 +1184,7 @@
       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