X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fint_to_cart.f;fp=source%2Funres%2Fsrc_MD%2Fint_to_cart.f;h=272d39b33245d4166b4698fd7b1a78ec7bb38200;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=73e83846e1addea0cc54521386f928bea071ab78;hpb=05283f438be84bc574c0d6aad77f39de1303d679;p=unres.git

diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f
index 73e8384..272d39b 100644
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -131,7 +131,7 @@ c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 c       enddo
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.10)) return
-       if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+       if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
         do j=1,3
 cc Derviative was calculated for oposite vector of side chain therefore
 c there is "-" sign before gloc_sc
@@ -139,7 +139,7 @@ c there is "-" sign before gloc_sc
      &     dtauangle(j,1,1,3)
          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
      &     dtauangle(j,1,2,3)
-          if ((itype(2).ne.10).and.(itype(2).ne.21)) then
+          if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
          gxcart(j,1)= gxcart(j,1)
      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
@@ -147,7 +147,7 @@ c there is "-" sign before gloc_sc
           endif
        enddo
        endif
-         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
+         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
      & then
          do j=1,3
          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
@@ -159,10 +159,11 @@ c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
      
 c     Calculating the remainder of dE/ddc2
        do j=1,3
-         if((itype(2).ne.10).and.(itype(2).ne.21)) then
+         if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
-        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then
+        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
+     &   then
            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 cc                  the   - above is due to different vector direction
            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
@@ -175,7 +176,7 @@ c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
           endif
          endif
-         if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+         if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
          endif
@@ -235,7 +236,7 @@ c     &    dtauangle(j,2,2,i+2)
 c  Setting dE/ddnres-1       
       if(nres.ge.4) then
          do j=1,3
-         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
+         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
      &    *dtauangle(j,2,3,nres)
 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
@@ -244,18 +245,18 @@ c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
      &    *dtauangle(j,3,3,nres)
           endif
-         if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+         if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
      &    *dtauangle(j,3,1,nres+1)
         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
      &    *dtauangle(j,3,2,nres+1)
           endif
          endif
-         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
+         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
      &   dtauangle(j,1,3,nres)
          endif
-          if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
      &     dtauangle(j,2,2,nres+1)
 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),