(604c8b30) · Commits · 郑智淋 / lammps

src/input.cpp

+47 −0

Original line number	Diff line number	Diff line
		@@ -391,6 +391,7 @@ int Input::execute_command()

		if (!strcmp(command,"clear")) clear();
		else if (!strcmp(command,"echo")) echo();
		else if (!strcmp(command,"if")) ifthenelse();
		else if (!strcmp(command,"include")) include();
		else if (!strcmp(command,"jump")) jump();
		else if (!strcmp(command,"label")) label();
		@@ -416,6 +417,7 @@ int Input::execute_command()
		else if (!strcmp(command,"dipole")) dipole();
		else if (!strcmp(command,"dump")) dump();
		else if (!strcmp(command,"dump_modify")) dump_modify();
		// else if (!strcmp(command,"ellipsoid")) ellipsoid();
		else if (!strcmp(command,"fix")) fix();
		else if (!strcmp(command,"fix_modify")) fix_modify();
		else if (!strcmp(command,"group")) group_command();
		@@ -503,6 +505,39 @@ void Input::echo()

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

		void Input::ifthenelse()
		{
		if (narg != 5 && narg != 7) error->all("Illegal if command");

		int flag = 0;
		if (strcmp(arg[1],"==") == 0) {
		if (atof(arg[0]) == atof(arg[2])) flag = 1;
		} else if (strcmp(arg[1],"!=") == 0) {
		if (atof(arg[0]) != atof(arg[2])) flag = 1;
		} else if (strcmp(arg[1],"<") == 0) {
		if (atof(arg[0]) < atof(arg[2])) flag = 1;
		} else if (strcmp(arg[1],"<=") == 0) {
		if (atof(arg[0]) <= atof(arg[2])) flag = 1;
		} else if (strcmp(arg[1],">") == 0) {
		if (atof(arg[0]) > atof(arg[2])) flag = 1;
		} else if (strcmp(arg[1],">=") == 0) {
		if (atof(arg[0]) >= atof(arg[2])) flag = 1;
		} else error->all("Illegal if command");

		if (strcmp(arg[3],"then") != 0) error->all("Illegal if command");
		if (narg == 7 && strcmp(arg[5],"else") != 0)
		error->all("Illegal if command");

		char str[128] = "\0";
		if (flag) strcpy(str,arg[4]);
		else if (narg == 7) strcpy(str,arg[6]);
		strcat(str,"\n");

		if (strlen(str) > 1) char *tmp = one(str);
		}

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

		void Input::include()
		{
		if (narg != 1) error->all("Illegal include command");
		@@ -789,6 +824,18 @@ void Input::dump_modify()

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

		/*
		void Input::ellipsoid()
		{
		if (narg != 4) error->all("Illegal ellipsoid command");
		if (domain->box_exist == 0)
		error->all("Ellipsoid command before simulation box is defined");
		atom->set_radii3(narg,arg);
		}
		*/

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

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

src/input.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -52,6 +52,7 @@ class Input : protected Pointers {

		void clear(); // input script commands
		void echo();
		void ifthenelse();
		void include();
		void jump();
		void label();
		@@ -77,6 +78,7 @@ class Input : protected Pointers {
		void dipole();
		void dump();
		void dump_modify();
		// void ellipsoid();
		void fix();
		void fix_modify();
		void group_command();

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