(e3c02975) · Commits · 郑智淋 / lammps

src/COLLOID/fix_wall_colloid.cpp

+14 −3

Original line number	Diff line number	Diff line
		@@ -83,7 +83,10 @@ void FixWallColloid::precompute(int m)
		offset[m] = coeff3[m]r4invr4invrinv - coeff4[m]r2inv*rinv;
		}

		/* ---------------------------------------------------------------------- */
		/* ----------------------------------------------------------------------
		interaction of all particles in group with all 6 walls (if defined)
		error if any finite-size particle is touching or penetrating wall
		------------------------------------------------------------------------- */

		void FixWallColloid::wall_particle(int m, double coord)
		{
		@@ -103,13 +106,19 @@ void FixWallColloid::wall_particle(int m, double coord)
		int side = m % 2;
		if (side == 0) side = -1;

		int onflag = 0;

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		if (side < 0) delta = x[i][dim] - coord;
		else delta = coord - x[i][dim];
		if (delta <= 0.0) continue;
		if (delta > cutoff[m]) continue;
		if (delta >= cutoff[m]) continue;
		rad = shape[type[i]][0];
		if (rad >= delta) {
		onflag = 1;
		continue;
		}

		new_coeff2 = coeff2[m]radrad*rad;
		diam = 2.0*rad;
		rad2 = rad*rad;
		@@ -141,4 +150,6 @@ void FixWallColloid::wall_particle(int m, double coord)
		(-rinv2)*rinv3) - offset[m];
		ewall[m+1] += fwall;
		}

		if (onflag) error->one("Particle on or inside fix wall surface");
		}

+4 −4

Original line number	Diff line number	Diff line
		@@ -2,8 +2,8 @@
		# this file is auto-edited when those packages are included/excluded

		PKG_INC = -I../../lib/reax -I../../lib/poems -I../../lib/meam
		PKG_PATH = -L../../lib/gpu -L../../lib/reax -L../../lib/poems -L../../lib/meam
		PKG_LIB = -lgpu -lreax -lpoems -lmeam
		PKG_PATH = -L../../lib/reax -L../../lib/poems -L../../lib/meam
		PKG_LIB = -lreax -lpoems -lmeam

		PKG_SYSPATH = $(gpu_SYSPATH) $(reax_SYSPATH) $(meam_SYSPATH)
		PKG_SYSLIB = $(gpu_SYSLIB) $(reax_SYSLIB) $(meam_SYSLIB)
		PKG_SYSPATH = $(reax_SYSPATH) $(meam_SYSPATH)
		PKG_SYSLIB = $(reax_SYSLIB) $(meam_SYSLIB)

+2 −2

Original line number	Diff line number	Diff line
		@@ -46,8 +46,8 @@ void CreateBox::command(int narg, char **arg)

		int iregion = domain->find_region(arg[1]);
		if (iregion == -1) error->all("Create_box region ID does not exist");
		if (domain->regions[iregion]->interior == 0)
		error->all("Create_box region must be of type inside");
		if (domain->regions[iregion]->bboxflag == 0)
		error->all("Create_box region does not support a bounding box");

		// if region not prism:
		// setup orthogonal domain

+2 −2

Original line number	Diff line number	Diff line
		@@ -68,8 +68,8 @@ FixDeposit::FixDeposit(LAMMPS lmp, int narg, char *arg) :
		// error check on region and its extent being inside simulation box

		if (iregion == -1) error->all("Must specify a region in fix deposit");
		if (domain->regions[iregion]->interior == 0)
		error->all("Must use region with side = in with fix deposit");
		if (domain->regions[iregion]->bboxflag == 0)
		error->all("Fix deposit region does not support a bounding box");

		xlo = domain->regions[iregion]->extent_xlo;
		xhi = domain->regions[iregion]->extent_xhi;

+4 −0

Original line number	Diff line number	Diff line
		@@ -101,6 +101,10 @@ FixWall::FixWall(LAMMPS lmp, int narg, char *arg) :
		for (int m = 0; m < 6; m++) if (wallflag[m]) flag = 1;
		if (!flag) error->all("Illegal fix wall command");

		for (int m = 0; m < 6; m++)
		if (wallflag[m] && cutoff[m] <= 0.0)
		error->all("Fix wall cutoff <= 0.0");

		if (velflag && wigflag)
		error->all("Cannot set both vel and wiggle in fix wall command");