Merge branch 'compute_chunk_atom_pbc' of https://github.com/poppik/lammps into... (96061b85) · Commits · 郑智淋 / lammps

doc/src/Manual.txt

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Original line number	Diff line number	Diff line
		<!-- HTML_ONLY -->
		<HEAD>
		<TITLE>LAMMPS Users Manual</TITLE>
		<META NAME="docnumber" CONTENT="8 Mar 2018 version">
		<META NAME="docnumber" CONTENT="16 Mar 2018 version">
		<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
		<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
		</HEAD>
		@@ -21,7 +21,7 @@
		<H1></H1>

		LAMMPS Documentation :c,h3
		8 Mar 2018 version :c,h4
		16 Mar 2018 version :c,h4

		Version info: :h4

+9 −9

Original line number	Diff line number	Diff line
		@@ -1804,18 +1804,18 @@ void ComputeChunkAtom::atom2binsphere()

		xremap = x[i][0];
		if (periodicity[0]) {
		if (xremap < boxlo[0]) xremap += prd[0];
		if (xremap >= boxhi[0]) xremap -= prd[0];
		while (xremap < boxlo[0]) {xremap += prd[0];}
		while (xremap >= boxhi[0]) {xremap -= prd[0];}
		}
		yremap = x[i][1];
		if (periodicity[1]) {
		if (yremap < boxlo[1]) yremap += prd[1];
		if (yremap >= boxhi[1]) yremap -= prd[1];
		while (yremap < boxlo[1]) {yremap += prd[1];}
		while (yremap >= boxhi[1]) {yremap -= prd[1];}
		}
		zremap = x[i][2];
		if (periodicity[2]) {
		if (zremap < boxlo[2]) zremap += prd[2];
		if (zremap >= boxhi[2]) zremap -= prd[2];
		while (zremap < boxlo[2]) {zremap += prd[2];}
		while (zremap >= boxhi[2]) {zremap -= prd[2];}
		}

		dx = xremap - sorigin[0];
		@@ -1829,19 +1829,19 @@ void ComputeChunkAtom::atom2binsphere()

		if (pbcflag) {
		if (periodicity[0]) {
		if (fabs(dx) > prd_half[0]) {
		while (fabs(dx) > prd_half[0]) {
		if (dx < 0.0) dx += prd[0];
		else dx -= prd[0];
		}
		}
		if (periodicity[1]) {
		if (fabs(dy) > prd_half[1]) {
		while (fabs(dy) > prd_half[1]) {
		if (dy < 0.0) dy += prd[1];
		else dy -= prd[1];
		}
		}
		if (periodicity[2]) {
		if (fabs(dz) > prd_half[2]) {
		while (fabs(dz) > prd_half[2]) {
		if (dz < 0.0) dz += prd[2];
		else dz -= prd[2];
		}

+1 −1

Original line number	Diff line number	Diff line
		#define LAMMPS_VERSION "8 Mar 2018"
		#define LAMMPS_VERSION "16 Mar 2018"