(269bff4b) · Commits · 郑智淋 / lammps

src/compute.cpp

+15 −0

Original line number	Diff line number	Diff line
		@@ -143,6 +143,21 @@ void Compute::modify_params(int narg, char **arg)
		}
		}

		/* ----------------------------------------------------------------------
		calculate adjustment in DOF due to fixes
		------------------------------------------------------------------------- */

		void Compute::adjust_dof_fix()
		{
		Fix **fix = modify->fix;
		int nfix = modify->nfix;

		fix_dof = 0;
		for (int i = 0; i < nfix; i++)
		if (fix[i]->dof_flag)
		fix_dof += fix[i]->dof(igroup);
		}

		/* ----------------------------------------------------------------------
		reset extra_dof to its default value
		------------------------------------------------------------------------- */

+4 −0

Original line number	Diff line number	Diff line
		@@ -161,6 +161,10 @@ class Compute : protected Pointers {
		ubuf(int64_t arg) : i(arg) {}
		ubuf(int arg) : i(arg) {}
		};

		// private methods

		void adjust_dof_fix();
		};

		}

+2 −3

Original line number	Diff line number	Diff line
		@@ -18,7 +18,6 @@
		#include "update.h"
		#include "force.h"
		#include "domain.h"
		#include "modify.h"
		#include "comm.h"
		#include "group.h"
		#include "error.h"
		@@ -61,7 +60,7 @@ void ComputeTemp::setup()

		void ComputeTemp::dof_compute()
		{
		fix_dof = modify->adjust_dof_fix(igroup);
		adjust_dof_fix();
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		dof -= extra_dof + fix_dof;
		@@ -97,7 +96,7 @@ double ComputeTemp::compute_scalar()

		MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		if (dynamic) dof_compute();
		if (tfactor == 0.0 && scalar != 0.0)
		if (tfactor == 0.0 && atom->natoms != 0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");
		scalar *= tfactor;
		return scalar;

+2 −3

Original line number	Diff line number	Diff line
		@@ -20,7 +20,6 @@
		#include "force.h"
		#include "group.h"
		#include "domain.h"
		#include "modify.h"
		#include "lattice.h"
		#include "error.h"

		@@ -70,7 +69,7 @@ void ComputeTempCOM::setup()

		void ComputeTempCOM::dof_compute()
		{
		fix_dof = modify->adjust_dof_fix(igroup);
		adjust_dof_fix();
		double natoms = group->count(igroup);
		int nper = domain->dimension;
		dof = nper * natoms;
		@@ -113,7 +112,7 @@ double ComputeTempCOM::compute_scalar()

		MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		if (dynamic) dof_compute();
		if (tfactor == 0.0 && scalar != 0.0)
		if (tfactor == 0.0 && atom->natoms != 0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");
		scalar *= tfactor;
		return scalar;

+2 −2

Original line number	Diff line number	Diff line
		@@ -95,7 +95,7 @@ void ComputeTempDeform::setup()

		void ComputeTempDeform::dof_compute()
		{
		fix_dof = modify->adjust_dof_fix(igroup);
		adjust_dof_fix();
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		dof -= extra_dof + fix_dof;
		@@ -148,7 +148,7 @@ double ComputeTempDeform::compute_scalar()

		MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		if (dynamic) dof_compute();
		if (tfactor == 0.0 && scalar != 0.0)
		if (tfactor == 0.0 && atom->natoms != 0)
		error->all(FLERR,"Temperature compute degrees of freedom < 0");
		scalar *= tfactor;
		return scalar;