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=c7a96454a5265471d175bbe066071ac41c8b55c3;hp=24ce0bcf5c98ebbb236c71759899039ad2408f9a;hpb=29a093f001749a47ac4054191a494bdc35178a39;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..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)
@@ -24,6 +26,7 @@ c   calculating dE/ddc1
      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)	        
         endif
        enddo
+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)+
@@ -40,6 +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
@@ -58,23 +62,27 @@ c  If there are only five residues
        endif
 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)+
      &    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       print *,"wchodze22",ialph(2,1)
+
 c  Setting dE/ddnres-2       
       if(nres.gt.5) then
          do j=1,3
@@ -106,7 +114,7 @@ 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)
@@ -123,6 +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
@@ -267,6 +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