ctest multichain

[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 8d1cf2c..10531b4 100644 (file)
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -39,11 +39,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-<<<<<<< HEAD
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
-=======
-        if (itype(i).ne.10) then
->>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
+        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
@@ -72,11 +68,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-<<<<<<< HEAD
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
-=======
-        if (itype(i).ne.10) then
->>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -231,7 +223,7 @@ 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)
@@ -242,11 +234,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       enddo
       do i=nnt,nct
-<<<<<<< HEAD
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
-=======
-        if (itype(i).ne.10) then
->>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -264,11 +252,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       enddo
       do i=nnt,nct
-<<<<<<< HEAD
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
-=======
-        if (itype(i).ne.10) then
->>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
+        if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
           do j=1,3
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo
@@ -381,11 +365,12 @@ c  Load the friction coefficients corresponding to peptide groups
 c  Load the friction coefficients corresponding to side chains
       m=nct-nnt
       ind=0
+C      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
@@ -530,6 +515,7 @@ c Scatter the friction matrix
      &    myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 #ifdef TIMING
 #ifdef MPI
+        time_scatter=time_scatter+MPI_Wtime()-time00
         time_scatter_fmat=time_scatter_fmat+MPI_Wtime()-time00
 #else
         time_scatter=time_scatter+tcpu()-time00