X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-NEWSC%2Fint_to_cart.f;fp=source%2Funres%2Fsrc_MD-NEWSC%2Fint_to_cart.f;h=73e83846e1addea0cc54521386f928bea071ab78;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/unres/src_MD-NEWSC/int_to_cart.f b/source/unres/src_MD-NEWSC/int_to_cart.f
new file mode 100644
index 0000000..73e8384
--- /dev/null
+++ b/source/unres/src_MD-NEWSC/int_to_cart.f
@@ -0,0 +1,278 @@
+       subroutine int_to_cart
+c--------------------------------------------------------------         
+c  This subroutine converts the energy derivatives from internal 
+c  coordinates to cartesian coordinates
+c-------------------------------------------------------------
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.VAR'
+      include 'COMMON.CHAIN'
+      include 'COMMON.DERIV'
+      include 'COMMON.GEO'
+      include 'COMMON.LOCAL'
+      include 'COMMON.INTERACT'
+      include 'COMMON.MD'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.SCCOR' 
+c   calculating dE/ddc1      
+       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)	 
+         if(itype(2).ne.10) then
+          gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
+     &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)	        
+        endif
+       enddo
+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	 	     	  					  		     				 		    	           	
+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
+       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	
+	
+