Merge pull request #1091 from akohlmey/less-compiler-warnings (990f733d) · Commits · 郑智淋 / lammps

examples/USER/diffraction/BulkNi.in

+3 −2

Original line number	Diff line number	Diff line
		@@ -17,8 +17,9 @@ atom_modify sort 0 0

		compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo

		compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 &
		dR_Ewald 0.05 echo manual
		compute SAED all saed 0.0251 Ni Kmax 0.85 &
		Zone 0 0 0 c 0.025 0.025 0.025 &
		dR_Ewald 0.01 echo manual

		fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
		mode vector file $A.hist.xrd

deleted100644 → 0

+0 −35

Original line number	Diff line number	Diff line
		variable A string bulkNi
		log $A.log

		boundary p p p

		units metal
		timestep 0.001

		lattice fcc 3.52
		region box block 0 20 0 20 0 20
		create_box 1 box
		create_atoms 1 box

		pair_style none
		mass * 58.71
		atom_modify sort 0 0

		compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo

		compute SAED all saed 0.0251 Ni Kmax 0.85 &
		Zone 0 0 0 c 0.025 0.025 0.025 &
		dR_Ewald 0.01 echo manual

		fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
		mode vector file $A.hist.xrd

		fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed

		dump 1 all custom 1 $A.dump id x y z
		run 0

		unfix 1
		unfix 2
		uncompute XRD
		uncompute SAED

+5 −5

Original line number	Diff line number	Diff line
		@@ -1176,12 +1176,12 @@ int Domain::closest_image(int i, int j)
		if J is not a valid index like -1, just return it
		------------------------------------------------------------------------- */

		int Domain::closest_image(double *pos, int j)
		int Domain::closest_image(const double * const pos, int j)
		{
		if (j < 0) return j;

		int *sametag = atom->sametag;
		double **x = atom->x;
		const int * const sametag = atom->sametag;
		const double * const * const x = atom->x;

		int closest = j;
		double delx = pos[0] - x[j][0];
		@@ -1208,10 +1208,10 @@ int Domain::closest_image(double *pos, int j)
		/* ----------------------------------------------------------------------
		find and return Xj image = periodic image of Xj that is closest to Xi
		for triclinic, add/subtract tilt factors in other dims as needed
		called by ServerMD class
		called by ServerMD class and LammpsInterface in lib/atc.
		------------------------------------------------------------------------- */

		void Domain::closest_image(double xi, double xj, double *xjimage)
		void Domain::closest_image(const double * const xi, const double * const xj, double * const xjimage)
		{
		double dx = xj[0] - xi[0];
		double dy = xj[1] - xi[1];

+2 −2

Original line number	Diff line number	Diff line
		@@ -115,8 +115,8 @@ class Domain : protected Pointers {
		void minimum_image(double *);
		void minimum_image_once(double *);
		int closest_image(int, int);
		int closest_image(double *, int);
		void closest_image(double , double , double *);
		int closest_image(const double * const, int);
		void closest_image(const double * const, const double * const, double * const);
		void remap(double *, imageint &);
		void remap(double *);
		void remap_near(double , double );

+1 −1

Original line number	Diff line number	Diff line
		@@ -412,7 +412,7 @@ void FixTMD::readfile(char *file)
		m++;
		}

		MPI_Bcast(&eof,sizeof(char *)/sizeof(char),MPI_CHAR,0,world);
		MPI_Bcast(&eof,sizeof(char *),MPI_CHAR,0,world);
		MPI_Bcast(&nlines,1,MPI_INT,0,world);
		MPI_Bcast(&m,1,MPI_INT,0,world);
		MPI_Bcast(buffer,m,MPI_CHAR,0,world);