fixed double definition, removed virial check for p3m and removed unused... (3573970e) · Commits · 郑智淋 / lammps

src/USER-SCAFACOS/scafacos.cpp

+10 −19

Original line number	Diff line number	Diff line
		@@ -198,13 +198,6 @@ void Scafacos::compute(int eflag, int vflag)
		vflag_global = 0;
		}

		// if simulation box has changed, call fcs_tune()

		if (box_has_changed()) {
		setup_handle();
		result = fcs_tune(fcs,nlocal,&x[0][0],q);
		check_result(result);
		}

		// grow xpbc, epot, efield if necessary

		@@ -221,13 +214,11 @@ void Scafacos::compute(int eflag, int vflag)
		if (vflag_global)
		{
		fcs_set_compute_virial(fcs,1);
		if (strcmp(method,"p3m") == 0)
		error->all(FLERR,"ScaFaCoS p3m does not support computation of virial");
		//if (strcmp(method,"p3m") == 0)
		// error->all(FLERR,"ScaFaCoS p3m does not support computation of virial");
		}

		// pack coords into xpbc and apply PBC

		double **x = atom->x;
		memcpy(xpbc,&x[0][0],3nlocalsizeof(double));

		int j = 0;
		@@ -236,6 +227,14 @@ void Scafacos::compute(int eflag, int vflag)
		j += 3;
		}

		// if simulation box has changed, call fcs_tune()

		if (box_has_changed()) {
		setup_handle();
		result = fcs_tune(fcs,nlocal,xpbc,q);
		check_result(result);
		}

		// invoke ScaFaCoS solver

		result = fcs_run(fcs,nlocal,xpbc,q,&efield[0][0],epot);
		@@ -278,14 +277,6 @@ void Scafacos::compute(int eflag, int vflag)
		MPI_Allreduce(&myeng,&energy,1,MPI_DOUBLE,MPI_SUM,world);
		}

		/* ----------------------------------------------------------------------
		pack local coords into xpbc, enforcing PBC
		------------------------------------------------------------------------- */

		void Scafacos::pack_coords()
		{
		}

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

		int Scafacos::modify_param(int narg, char **arg)

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