(2a30b762) · Commits · 郑智淋 / lammps

src/fix_store.cpp

+16 −0

Original line number	Diff line number	Diff line
		@@ -40,6 +40,7 @@ vstore(NULL), astore(NULL), rbuf(NULL)
		// 0/1 flag = not-store or store peratom values in restart file
		// nvalues = # of peratom values, N = 1 is vector, N > 1 is array

		disable = 0;
		nvalues = vecflag = 0;
		flavor = UNKNOWN;

		@@ -230,6 +231,8 @@ void FixStore::grow_arrays(int nmax)

		void FixStore::copy_arrays(int i, int j, int delflag)
		{
		if (disable) return;

		if (vecflag) vstore[j] = vstore[i];
		else
		for (int m = 0; m < nvalues; m++)
		@@ -242,6 +245,8 @@ void FixStore::copy_arrays(int i, int j, int delflag)

		int FixStore::pack_exchange(int i, double *buf)
		{
		if (disable) return 0;

		if (vecflag) buf[0] = vstore[i];
		else
		for (int m = 0; m < nvalues; m++)
		@@ -255,6 +260,8 @@ int FixStore::pack_exchange(int i, double *buf)

		int FixStore::unpack_exchange(int nlocal, double *buf)
		{
		if (disable) return 0;

		if (vecflag) vstore[nlocal] = buf[0];
		else
		for (int m = 0; m < nvalues; m++)
		@@ -268,6 +275,11 @@ int FixStore::unpack_exchange(int nlocal, double *buf)

		int FixStore::pack_restart(int i, double *buf)
		{
		if (disable) {
		buf[0] = 0;
		return 1;
		}

		buf[0] = nvalues+1;
		if (vecflag) buf[1] = vstore[i];
		else
		@@ -282,6 +294,8 @@ int FixStore::pack_restart(int i, double *buf)

		void FixStore::unpack_restart(int nlocal, int nth)
		{
		if (disable) return;

		double **extra = atom->extra;

		// skip to Nth set of extra values
		@@ -302,6 +316,7 @@ void FixStore::unpack_restart(int nlocal, int nth)

		int FixStore::maxsize_restart()
		{
		if (disable) return 1;
		return nvalues+1;
		}

		@@ -311,6 +326,7 @@ int FixStore::maxsize_restart()

		int FixStore::size_restart(int nlocal)
		{
		if (disable) return 1;
		return nvalues+1;
		}

src/fix_store.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@ class FixStore : public Fix {
		int nvalues; // number of per-atom values
		double *vstore; // vector storage for GLOBAL or PERATOM
		double **astore; // array storage for GLOBAL or PERATOM
		int disable; // 1 if operations (except grow) are currently disabled

		FixStore(class LAMMPS , int, char *);
		~FixStore();

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