X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fint_to_cart.f;h=d3a8a92b076f8f57b55eba2f9e339d4765e8b3b9;hb=521da06f10d6c2f5352532b965f605bd0826f720;hp=12ebe530b1b7a340304349a61177617fcbdb6b6c;hpb=7a3350f7afbf70b7a90c51580f5327860d877d98;p=unres.git

diff --git a/source/unres/src_MD-M/int_to_cart.f b/source/unres/src_MD-M/int_to_cart.f
index 12ebe53..d3a8a92 100644
--- a/source/unres/src_MD-M/int_to_cart.f
+++ b/source/unres/src_MD-M/int_to_cart.f
@@ -14,7 +14,9 @@ c-------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.IOUNITS'
       include 'COMMON.SCCOR' 
-c   calculating dE/ddc1      
+      include 'COMMON.CONTROL'
+c   calculating dE/ddc1     
+C       print *,"wchodze22",ialph(2,1) 
        if (nres.lt.3) go to 18
        do j=1,3
          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
@@ -24,16 +26,16 @@ c   calculating dE/ddc1
      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)	        
         endif
        enddo
-C      write (iout,*) "????A CO TO??"
+C       print *,"wchodze22",ialph(2,1)
 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).and.(itype(2).ne.ntyp1)) then
+        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).and.(itype(3).ne.21)) then
+       	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
@@ -41,6 +43,7 @@ c     Calculating the remainder of dE/ddc2
           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
         endif	  		
        enddo
+C       print *,"wchodze22",ialph(2,1)
 c  If there are only five residues       
        if(nres.eq.5) then
          do j=1,3
@@ -57,10 +60,11 @@ c  If there are only five residues
          endif
       	enddo
        endif
-C      write (iout,*) "Poniezej blad??",ialph(3,1),nside,ialph(4,1)
 c    If there are more than five residues
       if(nres.gt.5) then 	 	     	   
+C       print *,"wchodze22",ialph(2,1)
         do i=3,nres-3
+C        print *,i,ialph(i,1)+nside
          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)+
@@ -77,20 +81,21 @@ c    If there are more than five residues
          enddo
         enddo
       endif 	
-c  Setting dE/ddnres-2      
-C      write(iout,*) "ATUCHUJ?" 
+C       print *,"wchodze22",ialph(2,1)
+
+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).and.(itype(nres-2).ne.ntyp1)) then
+          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).and.(itype(nres-1).ne.ntyp1)) then
+          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)
@@ -101,7 +106,7 @@ 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).and.(itype(nres-1).ne.ntyp1)) then
+        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)
@@ -115,9 +120,7 @@ c   The side-chain vector derivatives
      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
             enddo
          endif	    
-       enddo
-C       write(iout,*) "TU DOCHODZE"
-	 	     	  					  		     				 		    	           	
+       enddo	 	     	  					  		     				 		    	           	
 c----------------------------------------------------------------------
 C INTERTYP=1 SC...Ca...Ca...Ca
 C INTERTYP=2 Ca...Ca...Ca...SC
@@ -128,6 +131,7 @@ c       do i=1,nres
 c       gloc(i,icg)=0.0D0
 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 c       enddo
+C       print *,"tu dochodze??"
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.10)) return
        if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
@@ -272,6 +276,13 @@ c  Settind dE/ddnres
         enddo
        endif
 c   The side-chain vector derivatives
+C      if (SELFGUIDE.gt.0) then
+C      do j=1,3
+C       gcart(j,afmbeg)=gcart(j,afmbeg)+gcart(j,afmend)
+C       gcart(j,afmbeg)=0.0d0
+C       gcart(j,afmend)=0.0d0
+C      enddo
+C      endif
       return
       end