Merge branch 'collected-small-changes' into collected-post-stable-patches (e39ba20e) · Commits · 郑智淋 / lammps

src/compute_reduce.cpp

+16 −4

Original line number	Diff line number	Diff line
		@@ -30,8 +30,8 @@

		using namespace LAMMPS_NS;

		enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ReduceRegion
		enum{X,V,F,COMPUTE,FIX,VARIABLE};
		enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduceRegion
		enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
		enum{PERATOM,LOCAL};

		#define INVOKED_VECTOR 2
		@@ -92,6 +92,10 @@ ComputeReduce::ComputeReduce(LAMMPS lmp, int narg, char *arg) :
		flavor = new int[nargnew];
		ids = new char*[nargnew];
		value2index = new int[nargnew];
		for (int i=0; i < nargnew; ++i) {
		which[i] = argindex[i] = flavor[i] = value2index[i] = UNKNOWN;
		ids[i] = NULL;
		}
		nvalues = 0;

		iarg = 0;
		@@ -345,7 +349,7 @@ void ComputeReduce::init()
		error->all(FLERR,"Variable name for compute reduce does not exist");
		value2index[m] = ivariable;

		} else value2index[m] = -1;
		} else value2index[m] = UNKNOWN;
		}

		// set index and check validity of region
		@@ -468,8 +472,16 @@ double ComputeReduce::compute_one(int m, int flag)

		index = -1;
		int vidx = value2index[m];
		int aidx = argindex[m];

		// initialization in case it has not yet been run, e.g. when
		// the compute was invoked right after it has been created

		if (vidx == UNKNOWN) {
		init();
		vidx = value2index[m];
		}

		int aidx = argindex[m];
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

src/compute_reduce_chunk.cpp

+55 −42

Original line number	Diff line number	Diff line
		@@ -28,7 +28,7 @@
		using namespace LAMMPS_NS;

		enum{SUM,MINN,MAXX};
		enum{COMPUTE,FIX,VARIABLE};
		enum{UNKNOWN=-1,COMPUTE,FIX,VARIABLE};

		#define INVOKED_PERATOM 8

		@@ -74,6 +74,10 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS lmp, int narg, char *arg) :
		argindex = new int[nargnew];
		ids = new char*[nargnew];
		value2index = new int[nargnew];
		for (int i=0; i < nargnew; ++i) {
		which[i] = argindex[i] = value2index[i] = UNKNOWN;
		ids[i] = NULL;
		}
		nvalues = 0;

		iarg = 0;
		@@ -354,10 +358,19 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		int index;
		int index = -1;
		int vidx = value2index[m];

		// initialization in case it has not yet been run, e.g. when
		// the compute was invoked right after it has been created

		if (vidx == UNKNOWN) {
		init();
		vidx = value2index[m];
		}

		if (which[m] == COMPUTE) {
		Compute *compute = modify->compute[value2index[m]];
		Compute *compute = modify->compute[vidx];

		if (!(compute->invoked_flag & INVOKED_PERATOM)) {
		compute->compute_peratom();
		@@ -386,7 +399,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
		// access fix fields, check if fix frequency is a match

		} else if (which[m] == FIX) {
		Fix *fix = modify->fix[value2index[m]];
		Fix *fix = modify->fix[vidx];
		if (update->ntimestep % fix->peratom_freq)
		error->all(FLERR,"Fix used in compute reduce/chunk not "
		"computed at compatible time");
		@@ -419,7 +432,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
		memory->create(varatom,maxatom,"reduce/chunk:varatom");
		}

		input->variable->compute_atom(value2index[m],igroup,varatom,1,0);
		input->variable->compute_atom(vidx,igroup,varatom,1,0);
		for (int i = 0; i < nlocal; i++) {
		if (!(mask[i] & groupbit)) continue;
		index = ichunk[i]-1;

src/compute_reduce_region.cpp

+11 −2

Original line number	Diff line number	Diff line
		@@ -29,7 +29,7 @@
		using namespace LAMMPS_NS;

		enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce
		enum{X,V,F,COMPUTE,FIX,VARIABLE};
		enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
		enum{PERATOM,LOCAL};

		#define INVOKED_VECTOR 2
		@@ -70,6 +70,15 @@ double ComputeReduceRegion::compute_one(int m, int flag)
		int nlocal = atom->nlocal;

		int n = value2index[m];

		// initialization in case it has not yet been run,
		// e.g. when invoked
		if (n == UNKNOWN) {
		init();
		n = value2index[m];
		}

		int aidx = argindex[m];
		int j = argindex[m];

		double one = 0.0;

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