use utils::strmatch to simplify checks for compatible thermostat/barostat fixes (0fa9cd50) · Commits · 郑智淋 / lammps

src/REPLICA/temper.cpp

+6 −28

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@
		#include "finish.h"
		#include "timer.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -94,34 +95,11 @@ void Temper::command(int narg, char **arg)
		// fix style must be appropriate for temperature control, i.e. it needs
		// to provide a working Fix::reset_target() and must not change the volume.

		if ((strcmp(modify->fix[whichfix]->style,"nvt") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/asphere") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/asphere/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/body") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/eff") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/intel") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/kk") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/kk/host") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/kk/device") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/sphere") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/sphere/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"langevin") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"langevin/drude") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"langevin/eff") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"gld") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"gle") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt/small") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt/small/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/berendsen") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/berendsen/cuda") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/csvr") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/csld") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/rescale") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/rescale/cuda") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/rescale/eff") != 0))
		if ((!utils::strmatch(modify->fix[whichfix]->style,"^nvt")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) &&
		(!utils::strcmp(modify->fix[whichfix]->style,"^temp/"))
		error->universe_all(FLERR,"Tempering temperature fix is not supported");

		// setup for long tempering run

src/USER-MISC/temper_npt.cpp

+3 −2

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@
		#include "finish.h"
		#include "timer.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -97,8 +98,8 @@ void TemperNPT::command(int narg, char **arg)
		// change the volume. This currently only applies to fix npt and
		// fix rigid/npt variants

		if ((strncmp(modify->fix[whichfix]->style,"npt",3) != 0)
		&& (strncmp(modify->fix[whichfix]->style,"rigid/npt",9) != 0))
		if ( (!utils::strmatch(modify->fix[whichfix]->style,"^npt")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^rigid/npt")) )
		error->universe_all(FLERR,"Tempering temperature and pressure fix is not supported");

		// setup for long tempering run

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