Mergowanie adasko do bartek

[unres.git] / source / unres / src_MD-M / lagrangian_lesyng.F

diff --git a/source/unres/src_MD-M/lagrangian_lesyng.F b/source/unres/src_MD-M/lagrangian_lesyng.F
index f9a48fc..f8834ea 100644 (file)
--- a/source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/source/unres/src_MD-M/lagrangian_lesyng.F
@@ -46,7 +46,7 @@ c-------------------------------------------------------------------------
       enddo
       if (lprn) write (iout,*) "Potential forces sidechain"
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') 
      &       i,(-gcart(j,i),j=1,3)
           do j=1,3
@@ -69,7 +69,7 @@ c-------------------------------------------------------------------------
         enddo
       enddo
       do i=nnt,nct
-        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
             ind=ind+1
             d_a(j,i+nres)=d_a_work(ind)
@@ -212,17 +212,17 @@ c  Diagonal elements of the dX part of A and the respective friction coefficient
       m1=nct-nnt+1
       ind=0
       ind1=0
-      msc(21)=1.0d0
+      msc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
         iti=itype(i)
-        massvec(ii)=msc(iti)
-        if (iti.ne.10 .and. iti.ne.21) then
+        massvec(ii)=msc(iabs(iti))
+        if (iti.ne.10 .and. iti.ne.ntyp1) then
           ind1=ind1+1
           ii1= ind1+m1
           A(ii,ii1)=1.0d0
-          Gmat(ii1,ii1)=ISC(iti)
+          Gmat(ii1,ii1)=ISC(iabs(iti))
         endif
       enddo
 c  Off-diagonal elements of the dX part of A