X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Fint_to_cart.f;fp=source%2Funres%2Fsrc_CSA_DiL%2Fint_to_cart.f;h=0000000000000000000000000000000000000000;hp=97324ecacb6fd8af0fbd85bef6785b4ab304f6a1;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/source/unres/src_CSA_DiL/int_to_cart.f b/source/unres/src_CSA_DiL/int_to_cart.f
deleted file mode 100644
index 97324ec..0000000
--- a/source/unres/src_CSA_DiL/int_to_cart.f
+++ /dev/null
@@ -1,119 +0,0 @@
-       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'
-      
-c   calculating dE/ddc1      
-       if (nres.lt.3) return
-       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	 	     	  					  		     				 		    	           	
-      return
-      end	
-	
-