X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fint_to_cart.f;fp=source%2Funres%2Fsrc_MD-M%2Fint_to_cart.f;h=e178afe96797f1f5c104cb93891020dc639d0497;hb=73c361f9b6f2b88612675f975588ee88dbba3a9c;hp=24ce0bcf5c98ebbb236c71759899039ad2408f9a;hpb=158106af7a0b10b7dbe23dbb4061315b3ea37dbc;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 24ce0bc..e178afe 100644
--- a/source/unres/src_MD-M/int_to_cart.f
+++ b/source/unres/src_MD-M/int_to_cart.f
@@ -24,15 +24,16 @@ c   calculating dE/ddc1
      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)	        
         endif
        enddo
+C      write (iout,*) "????A CO TO??"
 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
+        if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) 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
+       	if((itype(3).ne.10).and.(itype(3).ne.21)) 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
@@ -56,6 +57,7 @@ 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 	 	     	   
         do i=3,nres-3
@@ -64,30 +66,31 @@ c    If there are more than five residues
      &    +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
+          if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) 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
+          if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) 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       
+c  Setting dE/ddnres-2      
+      write(iout,*) "ATUCHUJ?" 
       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
+          if((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) 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
+          if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) 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)
@@ -98,7 +101,7 @@ 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) then
+        if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) 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)
@@ -106,13 +109,15 @@ c  Settind dE/ddnres-1
         enddo
 c   The side-chain vector derivatives
         do i=2,nres-1
-         if(itype(i).ne.10 .and. itype(i).ne.21) then	
+         if(itype(i).ne.10 .and. itype(i).ne.ntyp1) 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	 	     	  					  		     				 		    	           	
+       enddo
+       write(iout,*) "TU DOCHODZE"
+	 	     	  					  		     				 		    	           	
 c----------------------------------------------------------------------
 C INTERTYP=1 SC...Ca...Ca...Ca
 C INTERTYP=2 Ca...Ca...Ca...SC