(c7712213) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid.cpp

+40 −0

Original line number	Diff line number	Diff line
		@@ -2297,6 +2297,16 @@ void FixRigid::grow_arrays(int nmax)
		if (orientflag) memory->grow(orient,nmax,orientflag,"rigid:orient");
		if (dorientflag) memory->grow(dorient,nmax,3,"rigid:dorient");
		}

		// check for regrow of vatom
		// must be done whether per-atom virial is accumulated on this step or not
		// b/c this is only time grow_array() may be called
		// need to regrow b/c vatom is calculated before and after atom migration

		if (nmax > maxvatom) {
		maxvatom = atom->nmax;
		memory->grow(vatom,maxvatom,6,"fix:vatom");
		}
		}

		/* ----------------------------------------------------------------------
		@@ -2320,6 +2330,13 @@ void FixRigid::copy_arrays(int i, int j, int delflag)
		dorient[j][2] = dorient[i][2];
		}
		}

		// must also copy vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		vatom[j][k] = vatom[i][k];
		}

		/* ----------------------------------------------------------------------
		@@ -2333,6 +2350,13 @@ void FixRigid::set_arrays(int i)
		displace[i][0] = 0.0;
		displace[i][1] = 0.0;
		displace[i][2] = 0.0;

		// must also zero vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		vatom[i][k] = 0.0;
		}

		/* ----------------------------------------------------------------------
		@@ -2357,6 +2381,14 @@ int FixRigid::pack_exchange(int i, double *buf)
		buf[m++] = dorient[i][1];
		buf[m++] = dorient[i][2];
		}

		// must also pack vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		buf[m++] = vatom[i][k];

		return m;
		}

		@@ -2382,6 +2414,14 @@ int FixRigid::unpack_exchange(int nlocal, double *buf)
		dorient[nlocal][1] = buf[m++];
		dorient[nlocal][2] = buf[m++];
		}

		// must also unpack vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		vatom[nlocal][k] = buf[m++];

		return m;
		}

src/RIGID/fix_rigid_small.cpp

+38 −0

Original line number	Diff line number	Diff line
		@@ -2540,6 +2540,16 @@ void FixRigidSmall::grow_arrays(int nmax)
		if (orientflag) memory->grow(orient,nmax,orientflag,"rigid/small:orient");
		if (dorientflag) memory->grow(dorient,nmax,3,"rigid/small:dorient");
		}

		// check for regrow of vatom
		// must be done whether per-atom virial is accumulated on this step or not
		// b/c this is only time grow_array() may be called
		// since vatom is calculated before and after atom migration

		if (nmax > maxvatom) {
		maxvatom = atom->nmax;
		memory->grow(vatom,maxvatom,6,"fix:vatom");
		}
		}

		/* ----------------------------------------------------------------------
		@@ -2565,6 +2575,13 @@ void FixRigidSmall::copy_arrays(int i, int j, int delflag)
		}
		}

		// must also copy vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		vatom[j][k] = vatom[i][k];

		// if deleting atom J via delflag and J owns a body, then delete it

		if (delflag && bodyown[j] >= 0) {
		@@ -2593,6 +2610,13 @@ void FixRigidSmall::set_arrays(int i)
		displace[i][0] = 0.0;
		displace[i][1] = 0.0;
		displace[i][2] = 0.0;

		// must also zero vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		vatom[i][k] = 0.0;
		}

		/* ----------------------------------------------------------------------
		@@ -2706,6 +2730,13 @@ int FixRigidSmall::pack_exchange(int i, double *buf)

		if (!bodytag[i]) return m;

		// must also pack vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		buf[m++] = vatom[i][k];

		// atom does not own its rigid body

		if (bodyown[i] < 0) {
		@@ -2754,6 +2785,13 @@ int FixRigidSmall::unpack_exchange(int nlocal, double *buf)
		return m;
		}

		// must also unpack vatom if per-atom virial calculated on this timestep
		// since vatom is calculated before and after atom migration

		if (vflag_atom)
		for (int k = 0; k < 6; k++)
		vatom[nlocal][k] = buf[m++];

		// atom does not own its rigid body

		bodyown[nlocal] = static_cast<int> (buf[m++]);

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