(a49e234a) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -68,7 +68,7 @@ void ComputeTempAsphere::init()
		fix_dof = 0;
		for (int i = 0; i < modify->nfix; i++)
		fix_dof += modify->fix[i]->dof(igroup);
		recount();
		dof_compute();

		tempbias = 0;
		tbias = NULL;
		@@ -84,11 +84,12 @@ void ComputeTempAsphere::init()

		/* ---------------------------------------------------------------------- */

		void ComputeTempAsphere::recount()
		void ComputeTempAsphere::dof_compute()
		{
		double natoms = group->count(igroup);
		int dimension = domain->dimension;
		dof = dimension * natoms;
		if (tbias) dof -= tbias->dof_remove(natoms);
		dof -= extra_dof + fix_dof;

		// add rotational degrees of freedom
		@@ -181,7 +182,7 @@ double ComputeTempAsphere::compute_scalar()
		if (tbias) tbias->restore_bias_all();

		MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		if (dynamic) recount();
		if (dynamic \|\| tbias) dof_compute();
		scalar *= tfactor;
		return scalar;
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ class ComputeTempAsphere : public Compute {

		Compute *tbias; // ptr to additional bias compute

		void recount();
		void dof_compute();
		void calculate_inertia();
		};

+3 −0

Original line number	Diff line number	Diff line
		@@ -17,6 +17,7 @@
		#include "ctype.h"
		#include "comm.h"
		#include "compute.h"
		#include "domain.h"
		#include "group.h"
		#include "modify.h"
		#include "lattice.h"
		@@ -71,7 +72,9 @@ Compute::Compute(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		comm_forward = comm_reverse = 0;

		// set modify defaults
		// should change 3 to dimension

		//extra_dof = domain->dimension;
		extra_dof = 3;
		dynamic = 0;

+1 −0

Original line number	Diff line number	Diff line
		@@ -77,6 +77,7 @@ class Compute : protected Pointers {
		virtual int pack_reverse_comm(int, int, double *) {return 0;}
		virtual void unpack_reverse_comm(int, int , double ) {}

		virtual double dof_remove(double &) {return 0.0;}
		virtual void remove_bias(int, double *) {}
		virtual void remove_bias_all() {}
		virtual void restore_bias(int, double *) {}

+6 −5

Original line number	Diff line number	Diff line
		@@ -56,7 +56,7 @@ void ComputeTemp::init()
		fix_dof = 0;
		for (int i = 0; i < modify->nfix; i++)
		fix_dof += modify->fix[i]->dof(igroup);
		recount();
		dof_compute();

		tempbias = 0;
		tbias = NULL;
		@@ -70,12 +70,13 @@ void ComputeTemp::init()

		/* ---------------------------------------------------------------------- */

		void ComputeTemp::recount()
		void ComputeTemp::dof_compute()
		{
		double natoms = group->count(igroup);
		dof = domain->dimension * natoms;
		if (tbias) dof -= tbias->dof_remove(natoms);
		dof -= extra_dof + fix_dof;
		if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
		if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz);
		else tfactor = 0.0;
		}

		@@ -89,7 +90,7 @@ double ComputeTemp::compute_scalar()
		if (!(tbias->invoked & INVOKED_SCALAR))
		double tmp = tbias->compute_scalar();
		tbias->remove_bias_all();
		} else tempbias = 0;
		}

		double **v = atom->v;
		double *mass = atom->mass;
		@@ -114,7 +115,7 @@ double ComputeTemp::compute_scalar()
		if (tbias) tbias->restore_bias_all();

		MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		if (dynamic) recount();
		if (dynamic \|\| tbias) dof_compute();
		scalar *= tfactor;
		return scalar;
		}