(89cbe1ce) · Commits · 郑智淋 / lammps

src/KSPACE/pppm.cpp

+7 −0

Original line number	Diff line number	Diff line
		@@ -144,6 +144,7 @@ void PPPM::init()
		cutoff = *p_cutoff;

		// if kspace is TIP4P, extract TIP4P params from pair style
		// bond/angle are not yet init(), so insure equilibrium request is valid

		qdist = 0.0;

		@@ -165,6 +166,12 @@ void PPPM::init()

		if (force->angle == NULL \|\| force->bond == NULL)
		error->all("Bond and angle potentials must be defined for TIP4P");
		if (typeA < 1 \|\| typeA > atom->nangletypes \|\|
		force->angle->setflag[typeA] == 0)
		error->all("Bad TIP4P angle type for PPPM/TIP4P");
		if (typeB < 1 \|\| typeA > atom->nbondtypes \|\|
		force->bond->setflag[typeB] == 0)
		error->all("Bad TIP4P bond type for PPPM/TIP4P");
		double theta = force->angle->equilibrium_angle(typeA);
		double blen = force->bond->equilibrium_distance(typeB);
		alpha = qdist / (2.0 * cos(0.5theta) blen);

src/error.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@ class Error : protected Pointers {
		void all(const char *);
		void one(const char *);
		void warning(const char *, int = 1);
		void message(char *, int = 1);
		};

		}

src/input.cpp

+47 −4

Original line number	Diff line number	Diff line
		@@ -16,6 +16,8 @@
		#include "stdlib.h"
		#include "string.h"
		#include "ctype.h"
		#include "unistd.h"
		#include "sys/stat.h"
		#include "input.h"
		#include "style_command.h"
		#include "universe.h"
		@@ -81,10 +83,13 @@ Input::Input(LAMMPS lmp, int argc, char *argv) : Pointers(lmp)

		int iarg = 0;
		while (iarg < argc) {
		if (strcmp(argv[iarg],"-var") == 0) {
		variable->set(argv[iarg+1],argv[iarg+2]);
		iarg += 3;
		} else if (strcmp(argv[iarg],"-echo") == 0) {
		if (strcmp(argv[iarg],"-var") == 0 \|\| strcmp(argv[iarg],"-v") == 0) {
		int jarg = iarg+2;
		while (jarg < argc && argv[jarg][0] != '-') jarg++;
		variable->set(argv[iarg+1],jarg-iarg-2,&argv[iarg+2]);
		iarg = jarg;
		} else if (strcmp(argv[iarg],"-echo") == 0 \|\|
		strcmp(argv[iarg],"-e") == 0) {
		narg = 1;
		char **tmp = arg; // trick echo() into using argv instead of arg
		arg = &argv[iarg+1];
		@@ -409,6 +414,7 @@ int Input::execute_command()
		else if (!strcmp(command,"log")) log();
		else if (!strcmp(command,"next")) next_command();
		else if (!strcmp(command,"print")) print();
		else if (!strcmp(command,"shell")) shell();
		else if (!strcmp(command,"variable")) variable_command();

		else if (!strcmp(command,"angle_coeff")) angle_coeff();
		@@ -752,6 +758,43 @@ void Input::print()

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

		void Input::shell()
		{
		if (narg < 1) error->all("Illegal shell command");

		if (strcmp(arg[0],"cd") == 0) {
		if (narg != 2) error->all("Illegal shell command");
		chdir(arg[1]);

		} else if (strcmp(arg[0],"mkdir") == 0) {
		if (narg < 2) error->all("Illegal shell command");
		#if !defined(WINDOWS) && !defined(__MINGW32_VERSION)
		if (me == 0)
		for (int i = 1; i < narg; i++)
		mkdir(arg[i], S_IRWXU \| S_IRGRP \| S_IXGRP);
		#endif

		} else if (strcmp(arg[0],"mv") == 0) {
		if (narg != 3) error->all("Illegal shell command");
		if (me == 0) rename(arg[1],arg[2]);

		} else if (strcmp(arg[0],"rm") == 0) {
		if (narg < 2) error->all("Illegal shell command");
		if (me == 0)
		for (int i = 1; i < narg; i++)
		unlink(arg[i]);

		} else if (strcmp(arg[0],"rmdir") == 0) {
		if (narg < 2) error->all("Illegal shell command");
		if (me == 0)
		for (int i = 1; i < narg; i++)
		rmdir(arg[i]);

		} else error->all("Illegal shell command");
		}

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

		void Input::variable_command()
		{
		variable->set(narg,arg);

src/input.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -58,6 +58,7 @@ class Input : protected Pointers {
		void log();
		void next_command();
		void print();
		void shell();
		void variable_command();

		void angle_coeff(); // LAMMPS commands

src/lammps.cpp

+14 −7

Original line number	Diff line number	Diff line
		@@ -57,7 +57,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
		int iarg = 1;

		while (iarg < narg) {
		if (strcmp(arg[iarg],"-partition") == 0) {
		if (strcmp(arg[iarg],"-partition") == 0 \|\|
		strcmp(arg[iarg],"-p") == 0) {
		universe->existflag = 1;
		if (iarg+2 > narg)
		error->universe_all("Invalid command-line argument");
		@@ -66,26 +67,32 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
		universe->add_world(arg[iarg]);
		iarg++;
		}
		} else if (strcmp(arg[iarg],"-in") == 0) {
		} else if (strcmp(arg[iarg],"-in") == 0 \|\|
		strcmp(arg[iarg],"-i") == 0) {
		if (iarg+2 > narg)
		error->universe_all("Invalid command-line argument");
		inflag = iarg + 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"-screen") == 0) {
		} else if (strcmp(arg[iarg],"-screen") == 0 \|\|
		strcmp(arg[iarg],"-s") == 0) {
		if (iarg+2 > narg)
		error->universe_all("Invalid command-line argument");
		screenflag = iarg + 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"-log") == 0) {
		} else if (strcmp(arg[iarg],"-log") == 0 \|\|
		strcmp(arg[iarg],"-l") == 0) {
		if (iarg+2 > narg)
		error->universe_all("Invalid command-line argument");
		logflag = iarg + 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"-var") == 0) {
		} else if (strcmp(arg[iarg],"-var") == 0 \|\|
		strcmp(arg[iarg],"-v") == 0) {
		if (iarg+3 > narg)
		error->universe_all("Invalid command-line argument");
		iarg += 3;
		} else if (strcmp(arg[iarg],"-echo") == 0) {
		iarg += 2;
		while (iarg < narg && arg[iarg][0] != '-') iarg++;
		} else if (strcmp(arg[iarg],"-echo") == 0 \|\|
		strcmp(arg[iarg],"-e") == 0) {
		if (iarg+2 > narg)
		error->universe_all("Invalid command-line argument");
		iarg += 2;

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