Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix (816fa934) · Commits · 郑智淋 / lammps

src/GRANULAR/pair_gran_hooke_history.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -424,7 +424,7 @@ void PairGranHookeHistory::init_style()
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "SHEAR_HISTORY";
		fixarg[3] = dnumstr;
		modify->add_fix(4,fixarg,1);
		modify->add_fix(4,fixarg);
		delete [] fixarg;
		fix_history = (FixShearHistory *) modify->fix[modify->nfix-1];
		fix_history->pair = this;

src/input.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -1478,7 +1478,7 @@ void Input::comm_style()

		void Input::compute()
		{
		modify->add_compute(narg,arg,1);
		modify->add_compute(narg,arg);
		}

		/* ---------------------------------------------------------------------- */
		@@ -1556,7 +1556,7 @@ void Input::dump_modify()

		void Input::fix()
		{
		modify->add_fix(narg,arg,1);
		modify->add_fix(narg,arg);
		}

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

src/modify.cpp

+20 −8

Original line number	Diff line number	Diff line
		@@ -819,20 +819,26 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)

		if (trysuffix && lmp->suffix_enable) {
		if (lmp->suffix) {
		char estyle[256];
		int n = strlen(arg[2])+strlen(lmp->suffix)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
		if (fix_map->find(estyle) != fix_map->end()) {
		FixCreator fix_creator = (*fix_map)[estyle];
		fix[ifix] = fix_creator(lmp,narg,arg);
		}
		delete[] fix[ifix]->style;
		fix[ifix]->style = estyle;
		} else delete[] estyle;
		}
		if (fix[ifix] == NULL && lmp->suffix2) {
		char estyle[256];
		int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
		if (fix_map->find(estyle) != fix_map->end()) {
		FixCreator fix_creator = (*fix_map)[estyle];
		fix[ifix] = fix_creator(lmp,narg,arg);
		}
		delete[] fix[ifix]->style;
		fix[ifix]->style = estyle;
		} else delete[] estyle;
		}
		}

		@@ -1018,20 +1024,26 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)

		if (trysuffix && lmp->suffix_enable) {
		if (lmp->suffix) {
		char estyle[256];
		int n = strlen(arg[2])+strlen(lmp->suffix)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
		if (compute_map->find(estyle) != compute_map->end()) {
		ComputeCreator compute_creator = (*compute_map)[estyle];
		compute[ncompute] = compute_creator(lmp,narg,arg);
		}
		delete[] compute[ncompute]->style;
		compute[ncompute]->style = estyle;
		} else delete[] estyle;
		}
		if (compute[ncompute] == NULL && lmp->suffix2) {
		char estyle[256];
		int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
		if (compute_map->find(estyle) != compute_map->end()) {
		ComputeCreator compute_creator = (*compute_map)[estyle];
		compute[ncompute] = compute_creator(lmp,narg,arg);
		}
		delete[] compute[ncompute]->style;
		compute[ncompute]->style = estyle;
		} else delete[] estyle;
		}
		}

src/modify.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -92,14 +92,14 @@ class Modify : protected Pointers {
		virtual int min_dof();
		virtual int min_reset_ref();

		void add_fix(int, char **, int trysuffix=0);
		void add_fix(int, char **, int trysuffix=1);
		void modify_fix(int, char **);
		void delete_fix(const char *);
		int find_fix(const char *);
		int find_fix_by_style(const char *);
		int check_package(const char *);

		void add_compute(int, char **, int trysuffix=0);
		void add_compute(int, char **, int trysuffix=1);
		void modify_compute(int, char **);
		void delete_compute(const char *);
		int find_compute(const char *);

src/output.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -49,18 +49,18 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
		newarg[0] = (char *) "thermo_temp";
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "temp";
		modify->add_compute(3,newarg,1);
		modify->add_compute(3,newarg);

		newarg[0] = (char *) "thermo_press";
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pressure";
		newarg[3] = (char *) "thermo_temp";
		modify->add_compute(4,newarg,1);
		modify->add_compute(4,newarg);

		newarg[0] = (char *) "thermo_pe";
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pe";
		modify->add_compute(3,newarg,1);
		modify->add_compute(3,newarg);

		delete [] newarg;

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