add infratructure to add an instance of fix STORE for persistent storage (8f6f7eb4) · Commits · 郑智淋 / lammps

src/fix_nh.cpp

+32 −4

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@
		#include "irregular.h"
		#include "modify.h"
		#include "fix_deform.h"
		#include "fix_store.h"
		#include "compute.h"
		#include "kspace.h"
		#include "update.h"
		@@ -55,7 +56,7 @@ FixNH::FixNH(LAMMPS lmp, int narg, char *arg) :
		rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL),
		eta(NULL), eta_dot(NULL), eta_dotdot(NULL),
		eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL),
		etap_mass(NULL)
		etap_mass(NULL), id_store(NULL),init_store(NULL)
		{
		if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command");

		@@ -600,6 +601,7 @@ FixNH::~FixNH()
		delete [] id_dilate;
		delete [] rfix;

		delete [] id_store;
		delete irregular;

		// delete temperature and pressure if fix created them
		@@ -2421,9 +2423,9 @@ void FixNH::CauchyStat_init()
		if (screen) {
		fprintf(screen,"Using the Cauchystat fix with alpha=%f\n",alpha);
		if (restartPK==1) {
		fprintf(screen," (this is a continuation fix)\n");
		fprintf(screen," (this is a continuation run)\n");
		} else {
		fprintf(screen," (this is NOT a continuation fix)\n");
		fprintf(screen," (this is NOT a continuation run)\n");
		}
		}
		if (logfile) {
		@@ -2436,7 +2438,16 @@ void FixNH::CauchyStat_init()
		}
		}

		if (restartPK==1 && restart_stored==0)
		if (!id_store) {
		int n = strlen(id) + 11;
		id_store = new char[n];
		strcpy(id_store,id);
		strcat(id_store,"_FIX_STORE");
		}

		restart_stored = modify->find_fix(id_store);

		if (restartPK==1 && restart_stored < 0)
		error->all(FLERR,"Illegal cauchystat command. Continuation run"
		" must follow a previously equilibrated Cauchystat run");

		@@ -2444,6 +2455,23 @@ void FixNH::CauchyStat_init()
		error->all(FLERR,"Illegal cauchystat command: "
		" Alpha cannot be zero or negative.");


		if (restartPK == 0) {
		if (restart_stored < 0) {
		char *newarg = new char [6];
		newarg[0] = id_store;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "STORE";
		newarg[3] = (char *) "global";
		newarg[4] = (char *) "1";
		newarg[5] = (char *) "6";
		modify->add_fix(6,newarg);
		delete[] newarg;
		}
		int n = modify->find_fix(id_store);
		init_store = (FixStore *)modify->fix[n];
		}

		initRUN = 0;
		initPK = 1;
		usePK = 0;

src/fix_nh.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -141,6 +141,8 @@ class FixNH : public Fix {
		void nh_omega_dot();

		// Implementation of CauchyStat
		char *id_store; // fix id of the STORE fix for retaining data
		class FixStore *init_store; // fix pointer to STORE fix
		double H0[3][3]; // shape matrix for the undeformed cell
		double h_old[6]; // previous time step shape matrix for
		// the undeformed cell

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