small code refactor for FixNHUef class (cc09a633) · Commits · 郑智淋 / lammps

src/USER-UEF/fix_nh_uef.cpp

+71 −115

Original line number	Diff line number	Diff line
		@@ -34,69 +34,15 @@
		#include "neighbor.h"
		#include "compute_pressure_uef.h"
		#include "compute_temp_uef.h"
		#include "uef_utils.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;

		enum{ISO,ANISO,TRICLINIC};
		/* ----------------------------------------------------------------------
		Put all of the uef-only keywords at the back of arg and make narg smaller
		so FixNH::FixNH() only sees the keywords it knows. Save the numer of
		remaining keywords in rem.
		---------------------------------------------------------------------- */
		char LAMMPS_NS::uef_arg_kludge(int &narg, char arg, int &rem)
		{
		int iarg = 3;
		bool flags[3]= {false,false,false};
		rem=0;
		char *tmp[3];
		while (iarg < narg)
		{
		if (strcmp(arg[iarg],"erate" ) == 0 && !flags[0])
		{
		tmp[0] = arg[iarg];
		tmp[1] = arg[iarg+1];
		tmp[2] = arg[iarg+2];
		for (int k=iarg+3; k<narg; k++)
		arg[k-3] = arg[k];
		arg[narg-1] = tmp[2];
		arg[narg-2] = tmp[1];
		arg[narg-3] = tmp[0];
		rem += 3;
		flags[0] = true;
		}
		else if (strcmp(arg[iarg],"strain" ) == 0 && !flags[1])
		{
		tmp[0] = arg[iarg];
		tmp[1] = arg[iarg+1];
		tmp[2] = arg[iarg+2];
		for (int k=iarg+3; k<narg; k++)
		arg[k-3] = arg[k];
		arg[narg-1] = tmp[2];
		arg[narg-2] = tmp[1];
		arg[narg-3] = tmp[0];
		rem += 3;
		flags[1] = true;
		}
		else if(strcmp(arg[iarg],"ext") == 0 && !flags[2])
		{
		tmp[0] = arg[iarg];
		tmp[1] = arg[iarg+1];
		for (int k=iarg+2; k<narg; k++)
		arg[k-2] = arg[k];
		arg[narg-1] = tmp[1];
		arg[narg-2] = tmp[0];
		rem += 2;
		flags[2] = true;
		}
		else
		iarg++;
		}
		narg -= rem;
		return arg;
		}

		// citation info

		static const char cite_user_uef_package[] =
		"USER-UEF package:\n\n"
		"@Article{NicholsonRutledge16,\n"
		@@ -110,43 +56,45 @@ static const char cite_user_uef_package[] =
		"}\n\n";

		/* ----------------------------------------------------------------------
		* Parse the remaing keywords, do some error checking, and initalize
		* Parse fix specific keywords, do some error checking, and initalize
		* temp/pressure fixes
		---------------------------------------------------------------------- */
		FixNHUef::FixNHUef(LAMMPS lmp, int narg, char *arg) :
		FixNH(lmp, narg, uef_arg_kludge(narg,arg,rem))
		FixNH(lmp, narg, arg), uefbox(NULL)
		{
		if (lmp->citeme) lmp->citeme->add(cite_user_uef_package);

		//initialization

		erate[0] = erate[1] = 0;

		// default values

		strain[0]=strain[1]= 0;
		ext_flags[0]=ext_flags[1]=ext_flags[2] = true;

		// need to initialize these

		omega_dot[0]=omega_dot[1]=omega_dot[2]=0;

		// parse remaining input
		// parse fix nh/uef specific options

		bool erate_flag = false;
		int iarg = narg;
		narg += rem;
		while (iarg <narg)
		{
		int iarg = 3;

		while (iarg <narg) {
		if (strcmp(arg[iarg],"erate")==0) {
		if (iarg+3 > narg) error->all(FLERR,"Illegal fix nvt/npt/uef command");
		erate[0] = force->numeric(FLERR,arg[iarg+1]);
		erate[1] = force->numeric(FLERR,arg[iarg+2]);
		erate_flag = true;
		iarg += 3;
		}
		else if (strcmp(arg[iarg],"strain")==0) {
		} else if (strcmp(arg[iarg],"strain")==0) {
		if (iarg+3 > narg) error->all(FLERR,"Illegal fix nvt/npt/uef command");
		strain[0] = force->numeric(FLERR,arg[iarg+1]);
		strain[1] = force->numeric(FLERR,arg[iarg+2]);
		iarg += 3;
		}
		else if (strcmp(arg[iarg],"ext")==0) {
		} else if (strcmp(arg[iarg],"ext")==0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/uef command");
		if (strcmp(arg[iarg+1],"x")==0)
		ext_flags[1] = ext_flags[2] = false;
		@@ -165,9 +113,10 @@ FixNHUef::FixNHUef(LAMMPS lmp, int narg, char *arg) :

		iarg += 2;
		}
		else
		error->all(FLERR,"Illegal fix nvt/npt/uef command");
		// skip to next argument; argument check for unknown keywords is done in FixNH
		++iarg;
		}

		if (!erate_flag)
		error->all(FLERR,"Keyword erate must be set for fix npt/npt/uef command");

		@@ -177,6 +126,7 @@ FixNHUef::FixNHUef(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Simulation box must be triclinic for fix/nvt/npt/uef");

		// check for conditions that impose a deviatoric stress

		if (pstyle == TRICLINIC)
		error->all(FLERR,"Only normal stresses can be controlled with fix/nvt/npt/uef");
		double erate_tmp[3];
		@@ -184,43 +134,51 @@ FixNHUef::FixNHUef(LAMMPS lmp, int narg, char *arg) :
		erate_tmp[1]=erate[1];
		erate_tmp[2]=-erate[0]-erate[1];

		if (pstyle == ANISO)
		{
		if (pstyle == ANISO) {
		if (!(ext_flags[0] & ext_flags[1] & ext_flags[2]))
		error->all(FLERR,"The ext keyword may only be used with iso pressure control");
		for (int k=0;k<3;k++)
		for (int j=0;j<3;j++)
		if (p_flag[k] && p_flag[j])
		{
		if (p_flag[k] && p_flag[j]) {
		double tol = 1e-6;
		if ( !nearly_equal(p_start[k],p_start[j],tol) \|\| !nearly_equal(p_stop[k],p_stop[j],tol))
		error->all(FLERR,"All controlled stresses must have the same value in fix/nvt/npt/uef");
		if ( !nearly_equal(erate_tmp[k],erate_tmp[j],tol) \|\| !nearly_equal(erate_tmp[k],erate_tmp[j],tol))
		error->all(FLERR,"Dimensions with controlled stresses must have same strain rate in fix/nvt/npt/uef");
		if ( !nearly_equal(p_start[k],p_start[j],tol)
		\|\| !nearly_equal(p_stop[k],p_stop[j],tol))
		error->all(FLERR,"All controlled stresses must have the same "
		"value in fix/nvt/npt/uef");
		if ( !nearly_equal(erate_tmp[k],erate_tmp[j],tol)
		\|\| !nearly_equal(erate_tmp[k],erate_tmp[j],tol))
		error->all(FLERR,"Dimensions with controlled stresses must have"\
		" same strain rate in fix/nvt/npt/uef");
		}
		}
		// conditions that produce a deviatoric stress have already
		// been eliminated.

		// conditions that produce a deviatoric stress have already been eliminated.

		deviatoric_flag=0;

		// need pre_exchange and irregular migration

		pre_exchange_flag = 1;
		irregular = new Irregular(lmp);

		// flag that I change the box here (in case of nvt)

		box_change_shape = 1;

		// initialize the UEFBox class which computes the box at each step

		uefbox = new UEF_utils::UEFBox();
		uefbox->set_strain(strain[0],strain[1]);

		// reset fixedpoint to the stagnation point. I don't allow fixedpoint
		// to be set by the user.

		fixedpoint[0] = domain->boxlo[0];
		fixedpoint[1] = domain->boxlo[1];
		fixedpoint[2] = domain->boxlo[2];

		// Create temp and pressure computes for uef
		// Create temp and pressure computes for nh/uef

		int n = strlen(id) + 6;
		id_temp = new char[n];
		strcpy(id_temp,id);
		@@ -232,6 +190,7 @@ FixNHUef::FixNHUef(LAMMPS lmp, int narg, char *arg) :
		modify->add_compute(3,newarg);
		delete [] newarg;
		tcomputeflag = 1;

		n = strlen(id) + 7;
		id_press = new char[n];
		strcpy(id_press,id);
		@@ -246,8 +205,6 @@ FixNHUef::FixNHUef(LAMMPS lmp, int narg, char *arg) :
		pcomputeflag = 1;

		nevery = 1;


		}

		/* ----------------------------------------------------------------------
		@@ -294,19 +251,18 @@ void FixNHUef::init()

		// this will make the pressure compute for nvt
		if (!pstat_flag)
		if (pcomputeflag)
		{
		if (pcomputeflag) {
		int icomp = modify->find_compute(id_press);
		if (icomp<0)
		error->all(FLERR,"Pressure ID for fix/nvt/uef doesn't exist");
		pressure = modify->compute[icomp];

		}
		if (strcmp(pressure->style,"pressure/uef") != 0)
		error->all(FLERR,"Using fix nvt/npt/uef without a compute pressure/uef");
		}

		if (strcmp(temperature->style,"temp/uef") != 0)
		error->all(FLERR,"Using fix nvt/npt/uef without a compute temp/uef");

		}

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

src/USER-UEF/fix_nh_uef.h

+6 −4

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		/* -- c++ -- ----------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		www.cs.sandia.gov/~sjplimp/lammps.html
		Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
		@@ -17,12 +17,14 @@
		#ifndef LMP_FIX_NH_UEF_H
		#define LMP_FIX_NH_UEF_H

		#include "uef_utils.h"
		#include "fix_nh.h"

		namespace LAMMPS_NS {
		// forward declaration
		namespace UEF_utils {
		class UEFBox;
		};

		char uef_arg_kludge(int&, char, int&);
		class FixNHUef : public FixNH {
		public:
		FixNHUef(class LAMMPS , int, char *);

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