(050244f2) · Commits · 郑智淋 / lammps

src/domain.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -72,6 +72,10 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
		boundary[1][0] = boundary[1][1] = 0;
		boundary[2][0] = boundary[2][1] = 0;

		minxlo = minxhi = 0.0;
		minylo = minyhi = 0.0;
		minzlo = minzhi = 0.0;

		triclinic = 0;
		tiltsmall = 1;

+9 −1

Original line number	Diff line number	Diff line
		@@ -60,7 +60,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
		SPECIAL_LJ,SPECIAL_COUL,
		MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
		MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
		IMAGEINT};
		IMAGEINT,BOUNDMIN};

		#define LB_FACTOR 1.1

		@@ -794,6 +794,14 @@ void ReadRestart::header(int incompatible)
		domain->nonperiodic = 2;
		}

		} else if (flag == BOUNDMIN) {
		double minbound[6];
		read_int();
		read_double_vec(6,minbound);
		domain->minxlo = minbound[0]; domain->minxhi = minbound[1];
		domain->minylo = minbound[2]; domain->minyhi = minbound[3];
		domain->minzlo = minbound[4]; domain->minzhi = minbound[5];

		// create new AtomVec class using any stored args

		} else if (flag == ATOM_STYLE) {

+2 −2

Original line number	Diff line number	Diff line
		@@ -141,7 +141,7 @@ void Update::set_units(const char *style)
		force->hplanck = 95.306976368;
		force->mvv2e = 48.88821291 * 48.88821291;
		force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
		force->mv2d = 1.0 / 0.602214179;
		force->mv2d = 1.0 / 0.602214129;
		force->nktv2p = 68568.415;
		force->qqr2e = 332.06371;
		force->qe2f = 23.060549;
		@@ -162,7 +162,7 @@ void Update::set_units(const char *style)
		force->hplanck = 4.135667403e-3;
		force->mvv2e = 1.0364269e-4;
		force->ftm2v = 1.0 / 1.0364269e-4;
		force->mv2d = 1.0 / 0.602214179;
		force->mv2d = 1.0 / 0.602214129;
		force->nktv2p = 1.6021765e6;
		force->qqr2e = 14.399645;
		force->qe2f = 1.0;

+9 −1

Original line number	Diff line number	Diff line
		@@ -59,7 +59,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
		SPECIAL_LJ,SPECIAL_COUL,
		MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
		MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
		IMAGEINT};
		IMAGEINT,BOUNDMIN};

		enum{IGNORE,WARN,ERROR}; // same as thermo.cpp

		@@ -454,6 +454,14 @@ void WriteRestart::header()
		write_int(ZPERIODIC,domain->zperiodic);
		write_int_vec(BOUNDARY,6,&domain->boundary[0][0]);

		// added field for shrink-wrap boundaries with minimum - 2 Jul 2015

		double minbound[6];
		minbound[0] = domain->minxlo; minbound[1] = domain->minxhi;
		minbound[2] = domain->minylo; minbound[3] = domain->minyhi;
		minbound[4] = domain->minzlo; minbound[5] = domain->minzhi;
		write_double_vec(BOUNDMIN,6,minbound);

		// write atom_style and its args

		write_string(ATOM_STYLE,atom->atom_style);