more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp() (61e9dc4c) · Commits · 郑智淋 / lammps

src/USER-PLUMED/fix_plumed.cpp

+14 −13

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@
		#include "compute.h"
		#include "modify.h"
		#include "pair.h"
		#include "utils.h"

		#include "plumed/wrapper/Plumed.h"

		@@ -250,15 +251,15 @@ FixPlumed::FixPlumed(LAMMPS lmp, int narg, char *arg) :
		// Avoid conflict with fixes that define internal pressure computes.
		// See comment in the setup method

		if ((strncmp(check_style,"nph",3) == 0) \|\|
		(strncmp(check_style,"npt",3) == 0) \|\|
		(strncmp(check_style,"rigid/nph",9) == 0) \|\|
		(strncmp(check_style,"rigid/npt",9) == 0) \|\|
		(strncmp(check_style,"msst",4) == 0) \|\|
		(strncmp(check_style,"nphug",5) == 0) \|\|
		(strncmp(check_style,"ipi",3) == 0) \|\|
		(strncmp(check_style,"press/berendsen",15) == 0) \|\|
		(strncmp(check_style,"qbmsst",6) == 0))
		if (utils::strmatch(check_style,"^nph") \|\|
		utils::strmatch(check_style,"^npt") \|\|
		utils::strmatch(check_style,"^rigid/nph") \|\|
		utils::strmatch(check_style,"^rigid/npt") \|\|
		utils::strmatch(check_style,"^msst") \|\|
		utils::strmatch(check_style,"^nphug") \|\|
		utils::strmatch(check_style,"^ipi") \|\|
		utils::strmatch(check_style,"^press/berendsen") \|\|
		utils::strmatch(check_style,"^qbmsst"))
		error->all(FLERR,"Fix plumed must be defined before any other fixes, "
		"that compute pressure internally");
		}
		@@ -289,7 +290,7 @@ int FixPlumed::setmask()

		void FixPlumed::init()
		{
		if (strcmp(update->integrate_style,"respa") == 0)
		if (utils::strmatch(update->integrate_style,"^respa"))
		nlevels_respa = ((Respa *) update->integrate)->nlevels;

		// This avoids nan pressure if compute_pressure is called
		@@ -309,12 +310,12 @@ void FixPlumed::setup(int vflag)
		// has to be executed first. This creates a race condition with the
		// setup method of fix_nh. This is why in the constructor I check if
		// nh fixes have already been called.
		if (strcmp(update->integrate_style,"verlet") == 0)
		post_force(vflag);
		else {
		if (utils::strmatch(update->integrate_style,"^respa")) {
		((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
		post_force_respa(vflag,nlevels_respa-1,0);
		((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
		} else {
		post_force(vflag);
		}
		}

src/USER-QTB/fix_qbmsst.cpp

+6 −5

Original line number	Diff line number	Diff line
		@@ -41,6 +41,7 @@
		#include "group.h"
		#include "kspace.h"
		#include "thermo.h"
		#include "utils.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -410,14 +411,14 @@ void FixQBMSST::init()
		// rfix[] = indices to each fix rigid
		nrigid = 0;
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"rigid") == 0 \|\|
		strcmp(modify->fix[i]->style,"poems") == 0) nrigid++;
		if (nrigid) {
		if (utils::strmatch(modify->fix[i]->style,"^rigid") \|\|
		(strcmp(modify->fix[i]->style,"poems") == 0)) nrigid++;
		if (nrigid > 0) {
		rfix = new int[nrigid];
		nrigid = 0;
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"rigid") == 0 \|\|
		strcmp(modify->fix[i]->style,"poems") == 0) rfix[nrigid++] = i;
		if (utils::strmatch(modify->fix[i]->style,"^rigid") \|\|
		(strcmp(modify->fix[i]->style,"poems") == 0)) rfix[nrigid++] = i;
		}
		}

src/fix_adapt.cpp

+3 −4

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

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -375,8 +376,7 @@ void FixAdapt::init()

		// if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style

		if (strcmp(force->pair_style,"hybrid") == 0 \|\|
		strcmp(force->pair_style,"hybrid/overlay") == 0) {
		if (utils::strmatch(force->pair_style,"^hybrid")) {
		PairHybrid pair = (PairHybrid ) force->pair;
		for (i = ad->ilo; i <= ad->ihi; i++)
		for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
		@@ -416,8 +416,7 @@ void FixAdapt::init()

		if (ad->bdim == 1) ad->vector = (double *) ptr;

		if (strcmp(force->bond_style,"hybrid") == 0 \|\|
		strcmp(force->bond_style,"hybrid_overlay") == 0)
		if (utils::strmatch(force->bond_style,"^hybrid"))
		error->all(FLERR,"Fix adapt does not support bond_style hybrid");

		delete [] bstyle;

src/fix_nve_limit.cpp

+3 −2

Original line number	Diff line number	Diff line
		@@ -23,6 +23,7 @@
		#include "modify.h"
		#include "comm.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -72,8 +73,8 @@ void FixNVELimit::init()
		// warn if using fix shake, which will lead to invalid constraint forces

		for (int i = 0; i < modify->nfix; i++)
		if ((strcmp(modify->fix[i]->style,"shake") == 0)
		\|\| (strcmp(modify->fix[i]->style,"rattle") == 0)) {
		if (utils::strmatch(modify->fix[i]->style,"^shake")
		\|\| utils::strmatch(modify->fix[i]->style,"^rattle")) {
		if (comm->me == 0)
		error->warning(FLERR,"Should not use fix nve/limit with fix shake or fix rattle");
		}

src/neighbor.cpp

+3 −2

Original line number	Diff line number	Diff line
		@@ -46,6 +46,7 @@
		#include "citeme.h"
		#include "memory.h"
		#include "error.h"
		#include "utils.h"

		#include <map>

		@@ -1282,8 +1283,8 @@ void Neighbor::init_topology()
		int bond_off = 0;
		int angle_off = 0;
		for (i = 0; i < modify->nfix; i++)
		if ((strcmp(modify->fix[i]->style,"shake") == 0)
		\|\| (strcmp(modify->fix[i]->style,"rattle") == 0))
		if (utils::strmatch(modify->fix[i]->style,"^shake")
		\|\| utils::strmatch(modify->fix[i]->style,"^rattle"))
		bond_off = angle_off = 1;
		if (force->bond && force->bond_match("quartic")) bond_off = 1;

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