X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fint_to_cart.f;h=6d0fb1bf63d2100e43e7424eaf9c9b17ea6ea294;hb=83bfd1e75fe4d7f79f4ec4b52f17743cb16a1fb2;hp=0528af788b139bd150b3f6160f746f9f22905944;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f
index 0528af7..6d0fb1b 100644
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -13,9 +13,15 @@ c-------------------------------------------------------------
       include 'COMMON.INTERACT'
       include 'COMMON.MD'
       include 'COMMON.IOUNITS'
-      
+      include 'COMMON.SCCOR' 
 c   calculating dE/ddc1      
-       if (nres.lt.3) return
+       if (nres.lt.3) goto 18
+c       do i=1,nres
+c c       do intertyp=1,3
+c          write (iout,*) "przed tosyjnymi",i,intertyp,gcart(intertyp,i)
+c     &,gloc_sc(1,i,icg),gloc(i,icg)
+c          enddo
+c       enddo
        do j=1,3
          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
      &     +gloc(nres-2,icg)*dtheta(j,1,3)	 
@@ -113,6 +119,168 @@ c   The side-chain vector derivatives
             enddo
          endif	    
        enddo	 	     	  					  		     				 		    	           	
+c----------------------------------------------------------------------
+C INTERTYP=1 SC...Ca...Ca...Ca
+C INTERTYP=2 Ca...Ca...Ca...SC
+C INTERTYP=3 SC...Ca...Ca...SC
+c   calculating dE/ddc1      
+  18   continue
+c       do i=1,nres
+c       gloc(i,icg)=0.0D0
+c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
+c       enddo
+c       write (iout,*) "dtauangle"
+c       do i=1,nres
+c         write (iout,*) i
+c         do j=1,3
+c           do k=1,3
+c             write (iout,*) (dtauangle(l,k,j,i),l=1,3)
+c           enddo
+c         enddo
+c       enddo
+       if (nres.lt.2) return
+       if ((nres.lt.3).and.(itype(1).eq.10)) return
+       if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+        do j=1,3
+cc Derviative was calculated for oposite vector of side chain therefore
+c there is "-" sign before gloc_sc
+         gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
+     &     dtauangle(j,1,1,3)
+         gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
+     &     dtauangle(j,1,2,3)
+          if ((itype(2).ne.10).and.(itype(2).ne.21)) then
+         gxcart(j,1)= gxcart(j,1)
+     &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
+         gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
+     &       dtauangle(j,3,2,3)
+          endif
+       enddo
+       endif
+         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
+     & then
+         do j=1,3
+         gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
+         enddo
+         endif
+c   As potetnial DO NOT depend on omicron anlge their derivative is
+c   ommited 
+c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)	 
+     
+c     Calculating the remainder of dE/ddc2
+       do j=1,3
+         if((itype(2).ne.10).and.(itype(2).ne.21)) then
+           if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
+     &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
+        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then
+           gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
+cc                  the   - above is due to different vector direction
+           gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
+          endif
+          if (nres.gt.3) then
+           gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
+cc                  the   - above is due to different vector direction
+           gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
+c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
+c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
+          endif
+         endif
+         if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+          gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
+c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
+         endif
+         if ((itype(3).ne.10).and.(nres.ge.3)) then
+          gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
+c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
+         endif
+         if ((itype(4).ne.10).and.(nres.ge.4)) then
+          gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
+c           write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
+         endif
+
+c      write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
+       enddo
+c    If there are more than five residues
+      if(nres.ge.5) then 	 	     	   
+        do i=3,nres-2
+         do j=1,3
+c          write(iout,*) "before", gcart(j,i)
+          if (itype(i).ne.10) then
+          gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
+     &    *dtauangle(j,2,3,i+1)
+     &    -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
+          gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
+     &    *dtauangle(j,1,2,i+2)
+c                   write(iout,*) "new",j,i,
+c     &  gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
+
+          if (itype(i-1).ne.10) then
+           gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
+     &*dtauangle(j,3,3,i+1)
+          endif
+          if (itype(i+1).ne.10) then
+           gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
+     &*dtauangle(j,3,1,i+2)
+           gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
+     &*dtauangle(j,3,2,i+2)
+          endif
+          endif
+          if (itype(i-1).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
+     &     dtauangle(j,1,3,i+1)
+          endif
+          if (itype(i+1).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
+     &     dtauangle(j,2,2,i+2)
+c          write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
+c     &    dtauangle(j,2,2,i+2)
+          endif
+          if (itype(i+2).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
+     &     dtauangle(j,2,1,i+3)
+          endif
+         enddo
+        enddo
+      endif 	
+c  Setting dE/ddnres-1       
+      if(nres.ge.4) then
+         do j=1,3
+         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
+         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
+     &    *dtauangle(j,2,3,nres)
+c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
+c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
+         if (itype(nres-2).ne.10) then
+        gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
+     &    *dtauangle(j,3,3,nres)
+          endif
+         if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+        gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
+     &    *dtauangle(j,3,1,nres+1)
+        gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
+     &    *dtauangle(j,3,2,nres+1)
+          endif
+         endif
+         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
+            gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
+     &   dtauangle(j,1,3,nres)
+         endif
+          if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+            gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
+     &     dtauangle(j,2,2,nres+1)
+c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
+c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
+           endif
+         enddo
+      endif 
+c  Settind dE/ddnres       
+       if ((nres.ge.3).and.(itype(nres).ne.10))then
+       do j=1,3
+        gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
+     & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
+     & *dtauangle(j,2,3,nres+1)
+        enddo
+       endif
+c   The side-chain vector derivatives
       return
       end