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wham and cluster_wham Adam's new constr_dist 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
76aa40a
..
10531b4
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
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
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
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
do j=1,3
friction(j,i+nres)=fric_work(ind+j)
enddo
@@
-223,7
+223,7
@@
c Compute the stochastic forces acting on virtual-bond vectors.
do j=1,3
ff(j)=ff(j)+force(j,i)
enddo
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)
do j=1,3
stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
ff(j)=ff(j)+force(j,i+nres+1)
@@
-234,7
+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
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
do j=1,3
stochforc(j,i+nres)=force(j,i+nres)
enddo
@@
-252,7
+252,7
@@
c Compute the stochastic forces acting on virtual-bond vectors.
ind=ind+3
enddo
do i=nnt,nct
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
do j=1,3
stochforcvec(ind+j)=stochforc(j,i+nres)
enddo
@@
-365,11
+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 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)
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
enddo
if (surfarea) call sdarea(gamvec)
c if (lprn) then
@@
-514,6
+515,7
@@
c Scatter the friction matrix
& myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
#ifdef TIMING
#ifdef MPI
& 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
time_scatter_fmat=time_scatter_fmat+MPI_Wtime()-time00
#else
time_scatter=time_scatter+tcpu()-time00