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[unres.git] / source / unres / src_MD-M / int_to_cart.f

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 (file)
--- 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