more additions to USER atom styles and bug fixes (db6d2723) · Commits · 郑智淋 / lammps

src/GRANULAR/fix_pour.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -40,6 +40,7 @@ using namespace MathConst;

		enum{ATOM,MOLECULE};
		enum{ONE,RANGE,POLY};
		enum{CONSTANT,EQUAL}; // same as FixGravity

		#define EPSILON 0.001
		#define SMALL 1.0e-10
		@@ -318,6 +319,10 @@ void FixPour::init()
		if (ifix == -1)
		error->all(FLERR,"No fix gravity defined for fix pour");

		int varflag = ((FixGravity *) modify->fix[ifix])->varflag;
		if (varflag != CONSTANT)
		error->all(FLERR,"Fix gravity for fix pour must be constant");

		double xgrav = ((FixGravity *) modify->fix[ifix])->xgrav;
		double ygrav = ((FixGravity *) modify->fix[ifix])->ygrav;
		double zgrav = ((FixGravity *) modify->fix[ifix])->zgrav;

+18 −4

Original line number	Diff line number	Diff line
		@@ -60,6 +60,20 @@ AtomVecBond::~AtomVecBond()
		delete [] bond_negative;
		}

		/* ----------------------------------------------------------------------
		grow atom arrays
		must set local copy of body ptr
		needed in replicate when 2 atom classes exist and pack_restart() is called
		------------------------------------------------------------------------- */

		void AtomVecBond::grow(int n)
		{
		AtomVec::grow(n);
		num_bond = atom->num_bond;
		bond_type = atom->bond_type;
		}


		/* ----------------------------------------------------------------------
		modify values for AtomVec::pack_restart() to pack
		------------------------------------------------------------------------- */
		@@ -76,8 +90,8 @@ void AtomVecBond::pack_restart_pre(int ilocal)

		// flip any negative types to positive and flag which ones

		int *num_bond = atom->num_bond;
		int **bond_type = atom->bond_type;
		//int *num_bond = atom->num_bond;
		//int **bond_type = atom->bond_type;

		any_bond_negative = 0;
		for (int m = 0; m < num_bond[ilocal]; m++) {
		@@ -98,8 +112,8 @@ void AtomVecBond::pack_restart_post(int ilocal)
		// restore the flagged types to their negative values

		if (any_bond_negative) {
		int *num_bond = atom->num_bond;
		int **bond_type = atom->bond_type;
		//int *num_bond = atom->num_bond;
		//int **bond_type = atom->bond_type;
		for (int m = 0; m < num_bond[ilocal]; m++)
		if (bond_negative[m]) bond_type[ilocal][m] = -bond_type[ilocal][m];
		}

+4 −0

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@ class AtomVecBond : public AtomVec {
		public:
		AtomVecBond(class LAMMPS *);
		~AtomVecBond();
		void grow(int);
		void pack_restart_pre(int);
		void pack_restart_post(int);
		void unpack_restart_init(int);
		@@ -37,6 +38,9 @@ class AtomVecBond : public AtomVec {
		int any_bond_negative;
		int bond_per_atom;
		int *bond_negative;

		int *num_bond;
		int **bond_type;
		};

		}

+4 −4

Original line number	Diff line number	Diff line
		@@ -128,7 +128,7 @@ void AtomVecFull::pack_restart_pre(int ilocal)
		int *num_improper = atom->num_improper;
		int **improper_type = atom->improper_type;

		int any_bond_negative = 0;
		any_bond_negative = 0;
		for (int m = 0; m < num_bond[ilocal]; m++) {
		if (bond_type[ilocal][m] < 0) {
		bond_negative[m] = 1;
		@@ -137,7 +137,7 @@ void AtomVecFull::pack_restart_pre(int ilocal)
		} else bond_negative[m] = 0;
		}

		int any_angle_negative = 0;
		any_angle_negative = 0;
		for (int m = 0; m < num_angle[ilocal]; m++) {
		if (angle_type[ilocal][m] < 0) {
		angle_negative[m] = 1;
		@@ -146,7 +146,7 @@ void AtomVecFull::pack_restart_pre(int ilocal)
		} else angle_negative[m] = 0;
		}

		int any_dihedral_negative = 0;
		any_dihedral_negative = 0;
		for (int m = 0; m < num_dihedral[ilocal]; m++) {
		if (dihedral_type[ilocal][m] < 0) {
		dihedral_negative[m] = 1;
		@@ -155,7 +155,7 @@ void AtomVecFull::pack_restart_pre(int ilocal)
		} else dihedral_negative[m] = 0;
		}

		int any_improper_negative = 0;
		any_improper_negative = 0;
		for (int m = 0; m < num_improper[ilocal]; m++) {
		if (improper_type[ilocal][m] < 0) {
		improper_negative[m] = 1;

+4 −4

Original line number	Diff line number	Diff line
		@@ -128,7 +128,7 @@ void AtomVecMolecular::pack_restart_pre(int ilocal)
		int *num_improper = atom->num_improper;
		int **improper_type = atom->improper_type;

		int any_bond_negative = 0;
		any_bond_negative = 0;
		for (int m = 0; m < num_bond[ilocal]; m++) {
		if (bond_type[ilocal][m] < 0) {
		bond_negative[m] = 1;
		@@ -137,7 +137,7 @@ void AtomVecMolecular::pack_restart_pre(int ilocal)
		} else bond_negative[m] = 0;
		}

		int any_angle_negative = 0;
		any_angle_negative = 0;
		for (int m = 0; m < num_angle[ilocal]; m++) {
		if (angle_type[ilocal][m] < 0) {
		angle_negative[m] = 1;
		@@ -146,7 +146,7 @@ void AtomVecMolecular::pack_restart_pre(int ilocal)
		} else angle_negative[m] = 0;
		}

		int any_dihedral_negative = 0;
		any_dihedral_negative = 0;
		for (int m = 0; m < num_dihedral[ilocal]; m++) {
		if (dihedral_type[ilocal][m] < 0) {
		dihedral_negative[m] = 1;
		@@ -155,7 +155,7 @@ void AtomVecMolecular::pack_restart_pre(int ilocal)
		} else dihedral_negative[m] = 0;
		}

		int any_improper_negative = 0;
		any_improper_negative = 0;
		for (int m = 0; m < num_improper[ilocal]; m++) {
		if (improper_type[ilocal][m] < 0) {
		improper_negative[m] = 1;