Merge pull request #691 from akohlmey/collected-fixes (a973c65d) · Commits · 郑智淋 / lammps

src/MOLECULE/angle_table.cpp

+16 −8

Original line number	Diff line number	Diff line
		@@ -609,18 +609,22 @@ double AngleTable::splint(double xa, double ya, double *y2a, int n, double x)

		void AngleTable::uf_lookup(int type, double x, double &u, double &f)
		{
		int itable;
		if (!ISFINITE(x)) {
		error->one(FLERR,"Illegal angle in angle style table");
		}

		double fraction,a,b;
		const Table *tb = &tables[tabindex[type]];
		int itable = static_cast<int> (x * tb->invdelta);

		Table *tb = &tables[tabindex[type]];
		if (itable < 0) itable = 0;
		if (itable >= tablength) itable = tablength-1;

		if (tabstyle == LINEAR) {
		itable = static_cast<int> ( x * tb->invdelta);
		fraction = (x - tb->ang[itable]) * tb->invdelta;
		u = tb->e[itable] + fraction*tb->de[itable];
		f = tb->f[itable] + fraction*tb->df[itable];
		} else if (tabstyle == SPLINE) {
		itable = static_cast<int> ( x * tb->invdelta);
		fraction = (x - tb->ang[itable]) * tb->invdelta;

		b = (x - tb->ang[itable]) * tb->invdelta;
		@@ -640,17 +644,21 @@ void AngleTable::uf_lookup(int type, double x, double &u, double &f)

		void AngleTable::u_lookup(int type, double x, double &u)
		{
		int itable;
		if (!ISFINITE(x)) {
		error->one(FLERR,"Illegal angle in angle style table");
		}

		double fraction,a,b;
		const Table *tb = &tables[tabindex[type]];
		int itable = static_cast<int> ( x * tb->invdelta);

		Table *tb = &tables[tabindex[type]];
		if (itable < 0) itable = 0;
		if (itable >= tablength) itable = tablength-1;

		if (tabstyle == LINEAR) {
		itable = static_cast<int> ( x * tb->invdelta);
		fraction = (x - tb->ang[itable]) * tb->invdelta;
		u = tb->e[itable] + fraction*tb->de[itable];
		} else if (tabstyle == SPLINE) {
		itable = static_cast<int> ( x * tb->invdelta);
		fraction = (x - tb->ang[itable]) * tb->invdelta;

		b = (x - tb->ang[itable]) * tb->invdelta;

src/MOLECULE/bond_table.cpp

+24 −15

Original line number	Diff line number	Diff line
		@@ -590,29 +590,29 @@ double BondTable::splint(double xa, double ya, double *y2a, int n, double x)

		void BondTable::uf_lookup(int type, double x, double &u, double &f)
		{
		int itable;
		if (!ISFINITE(x)) {
		error->one(FLERR,"Illegal bond in bond style table");
		}

		double fraction,a,b;
		char estr[128];

		Table *tb = &tables[tabindex[type]];
		if (x < tb->lo) {
		const Table *tb = &tables[tabindex[type]];
		const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
		if (itable < 0) {
		sprintf(estr,"Bond length < table inner cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		}
		if (x > tb->hi) {
		} else if (itable >= tablength) {
		sprintf(estr,"Bond length > table outer cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		}

		if (tabstyle == LINEAR) {
		itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
		fraction = (x - tb->r[itable]) * tb->invdelta;
		u = tb->e[itable] + fraction*tb->de[itable];
		f = tb->f[itable] + fraction*tb->df[itable];
		} else if (tabstyle == SPLINE) {
		itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
		fraction = (x - tb->r[itable]) * tb->invdelta;

		b = (x - tb->r[itable]) * tb->invdelta;
		@@ -633,19 +633,28 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f)

		void BondTable::u_lookup(int type, double x, double &u)
		{
		int itable;
		double fraction,a,b;
		if (!ISFINITE(x)) {
		error->one(FLERR,"Illegal bond in bond style table");
		}

		Table *tb = &tables[tabindex[type]];
		x = MAX(x,tb->lo);
		x = MIN(x,tb->hi);
		double fraction,a,b;
		char estr[128];
		const Table *tb = &tables[tabindex[type]];
		const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
		if (itable < 0) {
		sprintf(estr,"Bond length < table inner cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		} else if (itable >= tablength) {
		sprintf(estr,"Bond length > table outer cutoff: "
		"type %d length %g",type,x);
		error->one(FLERR,estr);
		}

		if (tabstyle == LINEAR) {
		itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
		fraction = (x - tb->r[itable]) * tb->invdelta;
		u = tb->e[itable] + fraction*tb->de[itable];
		} else if (tabstyle == SPLINE) {
		itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
		fraction = (x - tb->r[itable]) * tb->invdelta;

		b = (x - tb->r[itable]) * tb->invdelta;

src/output.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -844,9 +844,9 @@ void Output::memory_usage()
		MPI_Reduce(&mbytes,&mbavg,1,MPI_DOUBLE,MPI_SUM,0,world);
		MPI_Reduce(&mbytes,&mbmin,1,MPI_DOUBLE,MPI_MIN,0,world);
		MPI_Reduce(&mbytes,&mbmax,1,MPI_DOUBLE,MPI_MAX,0,world);
		mbavg /= comm->nprocs;

		if (comm->me == 0) {
		mbavg /= comm->nprocs;
		if (screen)
		fprintf(screen,"Per MPI rank memory allocation (min/avg/max) = "
		"%.4g \| %.4g \| %.4g Mbytes\n",mbmin,mbavg,mbmax);

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