Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M

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

diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index 8faecc2..6427551 100644 (file)
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -39,7 +39,7 @@
         ind=ind+3
       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
             d_t_work(ind+j)=d_t(j,i+nres)
           enddo
@@ -68,7 +68,7 @@
         ind=ind+3
       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
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -215,7 +215,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         do j=1,3
           ff(j)=ff(j)+force(j,i)
         enddo
-        if (itype(i+1).ne.21) then
+        if (itype(i+1).ne.ntyp1) then
           do j=1,3
             stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
             ff(j)=ff(j)+force(j,i+nres+1)
@@ -226,7 +226,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       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
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -244,7 +244,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       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
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo
@@ -355,12 +355,12 @@ c  Load the friction coefficients corresponding to peptide groups
 c  Load the friction coefficients corresponding to side chains
       m=nct-nnt
       ind=0
-      gamsc(21)=1.0d0
+      gamsc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
         iti=itype(i)
-        gamvec(ii)=gamsc(iti)
+        gamvec(ii)=gamsc(iabs(iti))
       enddo
       if (surfarea) call sdarea(gamvec)
 c      if (lprn) then