void CShellUpdater::Flush()
{
if(m_pathsForUpdating.GetCount() > 0)
{
ATLTRACE("Flushing shell update list\n");
UpdateShell();
m_pathsForUpdating.Clear();
}
}
void CShellUpdater::Flush()
{
if (m_pathsForUpdating.IsEmpty())
return;
CTraceToOutputDebugString::Instance()(__FUNCTION__ ": Flushing shell update list\n");
UpdateShell();
m_pathsForUpdating.Clear();
}
/*****************************************************************************
Copy a polymer structure from a replica to another
*****************************************************************************/
int ExchangePol(struct s_polymer *polymer, struct s_polymer *replica, struct s_polymer *oldp, struct s_mc_parms *parms, struct s_potential *u, int iproc, int ntemp, int even, int *ex_count, int *ex_acc, MPI_Datatype Backtype, MPI_Datatype Sidetype, MPI_Datatype Rottype, MPI_Status astatus,unsigned long long istep)
{
int i,j,k,l, position,a=0;
int x[ntemp];
double delta,denomT;
double E[ntemp];
int nback = polymer->nback;
int buffer_back_size=sizeof(struct s_back)*nback;
int nosidechains=parms->nosidechains;
int ipolymer;
E[iproc]=polymer->etot;
if(iproc==0) CountContacts(stderr,polymer,parms,istep);
MPI_Barrier(MPI_COMM_WORLD);
for(i=0;i<ntemp;i++)
MPI_Bcast(&(E[i]),1,MPI_DOUBLE,i,MPI_COMM_WORLD); //exchanging energy values between replicas
MPI_Barrier(MPI_COMM_WORLD);
//DEBUG
/* if(iproc==0)
for(i=0;i<ntemp;i++)
{
// fprintf(stderr,"step %llu E[%d]=\t%lf\n",istep,i,E[i]);
}
*/ for(i=even;i<ntemp-1;i=i+2)
{
if(iproc==i) //sender
{
delta = -(E[i]-E[i+1]);
denomT = (parms->T[i]*parms->T[i+1])/(parms->T[i+1]-parms->T[i]) ;
if(Metropolis(delta,denomT,polymer->tables)==1) a=1;
MPI_Send(&a, 1, MPI_INT, i+1, 1000000+i, MPI_COMM_WORLD);
#ifdef DEBUG
if(parms->debug>2) fprintf(stderr,"i=%d\tT(i)=%f\tT(i+1)=%f\tdelta=%f\tacc=%d\n",i,parms->T[i],parms->T[i+1],delta,a);
#endif
}
if(iproc==i+1) MPI_Recv(&a, 1, MPI_INT, i, 1000000+i, MPI_COMM_WORLD, &astatus); //receiver
MPI_Barrier(MPI_COMM_WORLD);
if(a==1) //confirmed exchange
{
if(iproc==i) fprintf(stderr,"[EX]\t%llu\t%d\t%d\n",istep,i,i+1);
for(ipolymer=0;ipolymer<parms->npol;ipolymer++)
{
nback=(polymer+ipolymer)->nback;
buffer_back_size=sizeof(struct s_back)*nback;
char *buffer_back=malloc(buffer_back_size);
if(iproc==i)
{
position=0;
for(j=0;j<nback;j++)
MPI_Pack(((polymer+ipolymer)->back)+j,1,Backtype,buffer_back,buffer_back_size,&position,MPI_COMM_WORLD);
MPI_Send(buffer_back,position,MPI_PACKED,i+1, 10000+100*i, MPI_COMM_WORLD);
}
if(iproc==i+1)
{
MPI_Recv(buffer_back,buffer_back_size,MPI_PACKED,i,10000+100*i, MPI_COMM_WORLD, &astatus);
position=0;
for(j=0;j<nback;j++)
MPI_Unpack(buffer_back,buffer_back_size,&position,((replica+ipolymer)->back)+j,1,Backtype,MPI_COMM_WORLD);
position=0;
for(j=0;j<nback;j++)
MPI_Pack(((polymer+ipolymer)->back)+j,1,Backtype,buffer_back,buffer_back_size,&position,MPI_COMM_WORLD);
MPI_Send(buffer_back,position,MPI_PACKED,i, 20000+100*i, MPI_COMM_WORLD);
}
if(iproc==i)
{
MPI_Recv(buffer_back,buffer_back_size,MPI_PACKED,i+1, 20000+100*i, MPI_COMM_WORLD, &astatus);
position=0;
for(j=0;j<nback;j++)
MPI_Unpack(buffer_back,buffer_back_size,&position,((replica+ipolymer)->back)+j,1,Backtype,MPI_COMM_WORLD);
}
if(!nosidechains)
{
int side_dims[nback];
int rot_dims[nback];
int buffer_side_size,sidechains=0;
int rotamersl=0;
for(j=0;j<nback;j++)
{
side_dims[j]=(((polymer+ipolymer)->back)+j)->nside;
rot_dims[j]=(((polymer+ipolymer)->back)+j)->nrot;
sidechains+=side_dims[j];
rotamersl+=rot_dims[j];
}
buffer_side_size=sizeof(struct s_side)*sidechains;
char *buffer_side=malloc(buffer_side_size);
if(iproc==i)
{
position=0;
for(j=0; j<nback;j++) for(k=0; k<side_dims[j];k++)
MPI_Pack(((((polymer+ipolymer)->back)+j)->side)+k,1,Sidetype,buffer_side,buffer_side_size,&position,MPI_COMM_WORLD);
MPI_Send(buffer_side,position,MPI_PACKED,i+1, 1000000+100*i, MPI_COMM_WORLD);
}
if(iproc==i+1)
{
MPI_Recv(buffer_side,buffer_side_size,MPI_PACKED,i,1000000+100*i, MPI_COMM_WORLD, &astatus);
position=0;
for(j=0; j<nback;j++) for(k=0; k<side_dims[j];k++)
MPI_Unpack(buffer_side,buffer_side_size,&position,((((replica+ipolymer)->back)+j)->side)+k,1,Sidetype,MPI_COMM_WORLD);
}
//rotamers i -> i+1
if(iproc==i)
{
// position=0;
for(j=0; j<nback;j++) for(k=0; k<side_dims[j];k++) for(l=0; l<rot_dims[j]; l++)
// MPI_Pack((((((polymer->back)+j)->side)+k)->rot)+l,1,Rottype,buffer_rot,buffer_rot_size,&position,MPI_COMM_WORLD);
// MPI_Send(buffer_rot,position,MPI_PACKED,i+1, 2000000+1000*i, MPI_COMM_WORLD);
MPI_Send(((((((polymer+ipolymer)->back)+j)->side)+k)->rot)+l, 1, Rottype, i+1, 2000000+1000*i+100*j+10*k+l, MPI_COMM_WORLD);
}
if(iproc==i+1)
{
// MPI_Recv(buffer_rot,buffer_rot_size,MPI_PACKED,i,2000000+1000*i, MPI_COMM_WORLD, &astatus);
// position=0;
for(j=0; j<nback;j++) for(k=0; k<side_dims[j];k++) for(l=0; l<rot_dims[j]; l++)
// MPI_Unpack(buffer_rot,buffer_rot_size,&position,(((((replica->back)+j)->side)+k)->rot)+l,1,Rottype,MPI_COMM_WORLD);
MPI_Recv(((((((replica+ipolymer)->back)+j)->side)+k)->rot)+l, 1, Rottype, i, 2000000+1000*i+100*j+10*k+l , MPI_COMM_WORLD, &astatus);
}
//}
//sidechains i+i -> i
// if(!nosidechains)
// {
if(iproc==i+1)
{
position=0;
for(j=0; j<nback;j++) for(k=0; k<side_dims[j];k++)
MPI_Pack(((((polymer+ipolymer)->back)+j)->side)+k,1,Sidetype,buffer_side,buffer_side_size,&position,MPI_COMM_WORLD);
MPI_Send(buffer_side,position,MPI_PACKED,i, 3000000+100*i, MPI_COMM_WORLD);
// for(j=0; j<nback;j++) for(k=0; k<((polymer->back)+j)->nside;k++)
// MPI_Send((((polymer->back)+j)->side)+k, 1, Sidetype, i, 3000000+100*i+10*j+k, MPI_COMM_WORLD);
}
if(iproc==i)
{
MPI_Recv(buffer_side,buffer_side_size,MPI_PACKED,i+1,3000000+100*i, MPI_COMM_WORLD, &astatus);
position=0;
for(j=0; j<nback;j++) for(k=0; k<side_dims[j];k++)
MPI_Unpack(buffer_side,buffer_side_size,&position,((((replica+ipolymer)->back)+j)->side)+k,1,Sidetype,MPI_COMM_WORLD);
// for(j=0; j<nback;j++) for(k=0; k<((replica->back)+j)->nside;k++)
// MPI_Recv((((replica->back)+j)->side)+k, 1, Sidetype, i+1, 3000000+100*i+10*j+k, MPI_COMM_WORLD, &astatus);
}
//rotamers i+1 -> i
if(iproc==i+1)
{
/* position=0;
for(j=0; j<nback;j++) for(k=0; k<((polymer->back)+j)->nside;k++) for(l=0; l<rot_dims[j]; l++)
MPI_Pack((((((polymer->back)+j)->side)+k)->rot)+l,1,Rottype,buffer_rot,buffer_rot_size,&position,MPI_COMM_WORLD);
MPI_Send(buffer_rot,position,MPI_PACKED,i, 4000000+1000*i, MPI_COMM_WORLD);
*/
for(j=0; j<nback;j++) for(k=0; k<(((polymer+ipolymer)->back)+j)->nside;k++) for(l=0; l<(((polymer+ipolymer)->back)+j)->nrot; l++)
MPI_Send(((((((polymer+ipolymer)->back)+j)->side)+k)->rot)+l, 1, Rottype, i, 4000000+1000*i+100*j+10*k+l, MPI_COMM_WORLD);
}
if(iproc==i)
{
/* MPI_Recv(buffer_rot,buffer_rot_size,MPI_PACKED,i+1,4000000+1000*i, MPI_COMM_WORLD, &astatus);
position=0;
for(j=0; j<nback;j++) for(k=0; k<((replica->back)+j)->nside;k++) for(l=0; l<rot_dims[j]; l++)
MPI_Unpack(buffer_rot,buffer_rot_size,&position,(((((replica->back)+j)->side)+k)->rot)+l,1,Rottype,MPI_COMM_WORLD);
*/
for(j=0; j<nback;j++) for(k=0; k<(((replica+ipolymer)->back)+j)->nside;k++) for(l=0; l<(((replica+ipolymer)->back)+j)->nrot; l++)
MPI_Recv(((((((replica+ipolymer)->back)+j)->side)+k)->rot)+l, 1, Rottype, i+1, 4000000+1000*i+100*j+10*k+l , MPI_COMM_WORLD, &astatus);
}
free(buffer_side);
}
free(buffer_back);
}//end of ipolymer loop
ex_acc[i]++; //accepted exchange counter
x[i]=1; x[i+1]=1;
}//end of accepted exchange
// if not accepted
else
{
x[i]=0; x[i+1]=0;
}
ex_count[i]++; //tried exchange counter
a=0;
}
if(x[iproc]==1)
{
CopyAllPolymers(replica,polymer,parms->npol,parms->nosidechains,parms->nosidechains);
CopyAllPolymers(replica,oldp,parms->npol,parms->nosidechains,parms->nosidechains);
//etot=Totalenergy : polymer and oldp contacts must be recomputed
polymer->etot = TotalEnergy(polymer,u,parms,parms->npol,1,parms->nosidechains,parms->debug,iproc);
oldp->etot=TotalEnergy(oldp,u,parms,parms->npol,1,parms->nosidechains,parms->debug,iproc);
if (parms->shell==1)
{
UpdateShell(polymer,parms);
CopyShell(polymer,oldp,parms);
parms->ishell=0;
}
}
// free(buffer_back);
return a;
}