Merge pull request #1897 from akohlmey/user-sdpd-atom-style-check (958d5ca0) · Commits · 郑智淋 / lammps

src/USER-SDPD/pair_sdpd_taitwater_isothermal.cpp

+17 −2

Original line number	Diff line number	Diff line
		@@ -23,7 +23,9 @@
		#include "atom.h"
		#include "force.h"
		#include "comm.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "neigh_request.h"
		#include "memory.h"
		#include "error.h"
		#include "domain.h"
		@@ -238,7 +240,7 @@ void PairSDPDTaitwaterIsothermal::allocate () {
		void PairSDPDTaitwaterIsothermal::settings (int narg, char **arg) {
		if (narg != 2 && narg != 3)
		error->all (FLERR, "Illegal number of arguments for "
		"pair_style sdpd/taitwater/morris/isothermal");
		"pair_style sdpd/taitwater/isothermal");

		temperature = force->numeric (FLERR, arg[0]);
		viscosity = force->numeric (FLERR, arg[1]);
		@@ -297,13 +299,26 @@ void PairSDPDTaitwaterIsothermal::coeff (int narg, char **arg) {
		error->all(FLERR,"Incorrect args for pair coefficients");
		}

		/* ----------------------------------------------------------------------
		init specific to this pair style
		------------------------------------------------------------------------- */

		void PairSDPDTaitwaterIsothermal::init_style()
		{
		if ((!atom->rho_flag) \|\| (atom->drho == NULL))
		error->all(FLERR,"Pair style dpd/taitwater/isothermal requires atom "
		"attributes rho and drho");

		neighbor->request(this,instance_me);
		}

		/* ----------------------------------------------------------------------
		init for one type pair i,j and corresponding j,i
		------------------------------------------------------------------------- */

		double PairSDPDTaitwaterIsothermal::init_one (int i, int j) {
		if (setflag[i][j] == 0)
		error->all(FLERR,"Not all pair sph/taitwater/morris coeffs are set");
		error->all(FLERR,"Not all pair sdpd/taitwater/isothermal coeffs are set");

		cut[j][i] = cut[i][j];

src/USER-SDPD/pair_sdpd_taitwater_isothermal.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@ class PairSDPDTaitwaterIsothermal : public Pair {
		void settings (int, char **);
		void coeff (int, char **);
		virtual double init_one (int, int);
		virtual void init_style();

		protected:
		double viscosity, temperature;

src/atom.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -175,6 +175,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
		spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0;
		cs_flag = csforce_flag = vforce_flag = etag_flag = 0;

		// USER-SPH, USER-MESO, and USER-DPD flags

		rho_flag = e_flag = cv_flag = vest_flag = 0;
		dpd_flag = edpd_flag = tdpd_flag = 0;

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