X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fint_to_cart.f;h=25643727c0f38119577a06b452bc8dac0856cbcf;hb=cc980c20ed89622e129591e212a044280de43b9f;hp=0528af788b139bd150b3f6160f746f9f22905944;hpb=2edc626d1e02c2c1baf8c853cffb2f60cba8495d;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..2564372 100644
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -113,6 +113,108 @@ c   The side-chain vector derivatives
             enddo
          endif	    
        enddo	 	     	  					  		     				 		    	           	
+C INTERTYP=1 SC...Ca...Ca...Ca
+c   calculating dE/ddc1      
+       intertyp=1
+       if (nres.lt.2) return
+       if ((nres.lt.3).and.(itype(1).eq.1)) return
+       if (itype(1).ne.10) then
+        do j=1,3
+         gxcart(j,1)=gxcart(j,1)+gloc_sc(intertyp,1,icg)*
+     &     dtauangle(j,1,1,4)
+c As potetnial DO NOT 
+c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)	 
+        enddo
+       endif
+c     Calculating the remainder of dE/ddc2
+       do j=1,3
+         gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
+     &	 gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
+        if(itype(2).ne.10) then
+          gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
+     &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
+        endif
+       	if(itype(3).ne.10) then
+      	  gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
+     &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
+        endif
+        if(nres.gt.4) then
+          gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
+        endif	  		
+       enddo
+c  If there are only five residues       
+       if(nres.eq.5) then
+         do j=1,3
+           gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
+     &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
+     &     dtheta(j,1,5)
+         if(itype(3).ne.10) then
+      	   gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
+     &	   dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
+         endif
+      	 if(itype(4).ne.10) then
+      	   gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
+     &	   dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
+         endif
+      	enddo
+       endif
+c    If there are more than five residues
+      if(nres.gt.5) then 	 	     	   
+        do i=3,nres-3
+         do j=1,3
+          gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
+     &    +gloc(i-1,icg)*dphi(j,2,i+2)+
+     &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
+     &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
+          if(itype(i).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
+     &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
+          endif
+          if(itype(i+1).ne.10) then
+           gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
+     &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
+          endif
+         enddo
+        enddo
+      endif 	
+c  Setting dE/ddnres-2       
+      if(nres.gt.5) then
+         do j=1,3
+           gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
+     &	   dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
+     &     +gloc(2*nres-6,icg)*
+     &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
+          if(itype(nres-2).ne.10) then
+              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
+     &	      dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
+     &        domega(j,2,nres-2)
+          endif
+          if(itype(nres-1).ne.10) then
+             gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
+     &	     dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
+     &       domega(j,1,nres-1)
+          endif
+         enddo
+      endif 
+c  Settind dE/ddnres-1       
+       do j=1,3
+        gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
+     &	gloc(2*nres-5,icg)*dtheta(j,2,nres)
+        if(itype(nres-1).ne.10) then
+          gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
+     &	  dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
+     &    domega(j,2,nres-1)
+        endif
+        enddo
+c   The side-chain vector derivatives
+        do i=2,nres-1
+         if(itype(i).ne.10) then	
+            do j=1,3	
+              gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
+     &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
+            enddo
+         endif	    
+       enddo	 	     	  					  		     				 		    	           	
       return
       end