(a434d6fd) · Commits · 郑智淋 / lammps

src/SRD/fix_srd.cpp

+34 −19

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		#include "string.h"
		#include "stdlib.h"
		#include "fix_srd.h"
		#include "math_extra.h"
		#include "atom.h"
		#include "atom_vec_ellipsoid.h"
		#include "group.h"
		@@ -356,7 +357,10 @@ void FixSRD::init()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		vsq = v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2];
		if (vsq > vmaxsq) nrescale++;
		if (vsq > vmaxsq) {
		nrescale++;
		MathExtra::scale3(vmax/sqrt(vsq),v[i]);
		}
		}

		int all;
		@@ -944,7 +948,10 @@ void FixSRD::reset_velocities()
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		vsq = v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2];
		if (vsq > vmaxsq) nrescale++;
		if (vsq > vmaxsq) {
		nrescale++;
		MathExtra::scale3(vmax/sqrt(vsq),v[i]);
		}
		}
		}

		@@ -1174,7 +1181,10 @@ void FixSRD::collisions_single()

		double vsq = vsnew[0]vsnew[0] + vsnew[1]vsnew[1] +
		vsnew[2]*vsnew[2];
		if (vsq > vmaxsq) nrescale++;
		if (vsq > vmaxsq) {
		nrescale++;
		MathExtra::scale3(vmax/sqrt(vsq),vsnew);
		}

		// update BIG particle and WALL and SRD
		// BIG particle is not torqued if sphere and SLIP collision
		@@ -1340,7 +1350,10 @@ void FixSRD::collisions_multi()
		// check on rescaling of vsnew

		double vsq = vsnew[0]vsnew[0] + vsnew[1]vsnew[1] + vsnew[2]*vsnew[2];
		if (vsq > vmaxsq) nrescale++;
		if (vsq > vmaxsq) {
		nrescale++;
		MathExtra::scale3(vmax/sqrt(vsq),vsnew);
		}

		// update BIG particle and WALL and SRD
		// BIG particle is not torqued if sphere and SLIP collision
		@@ -2145,10 +2158,8 @@ void FixSRD::parameterize()
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		if (rmass) {
		if (mass_srd == 0.0) {
		mass_srd = rmass[i];
		printf("MASS SRD %g\n",rmass[i]);
		} else if (rmass[i] != mass_srd) flag = 1;
		if (mass_srd == 0.0) mass_srd = rmass[i];
		else if (rmass[i] != mass_srd) flag = 1;
		} else {
		if (mass_srd == 0.0) mass_srd = mass[type[i]];
		else if (mass[type[i]] != mass_srd) flag = 1;
		@@ -2387,8 +2398,6 @@ void FixSRD::parameterize()
		error->warning("Fix srd viscosity < 0.0 due to low SRD density");
		if (bigexist && dt_big*vmax > minbigdiam && me == 0)
		error->warning("Fix srd particles may move > big particle diameter");
		if (wallexist && collidestyle == NOSLIP && shiftflag == 1)
		error->warning("Fix srd no-slip wall collisions with bin shifting");
		}

		/* ----------------------------------------------------------------------
		@@ -2812,10 +2821,12 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
		first->nsend = second->nrecv = 0;
		if ((myloc[0]+1)*nbin1x % procgrid[0] == 0)
		second->nsend = first->nrecv = 0;
		} else if (dynamic == 0 && domain->xperiodic == 0) {
		} else {
		if (domain->xperiodic == 0) {
		if (myloc[0] == 0) first->nsend = second->nrecv = 0;
		if (myloc[0] == procgrid[0]-1) second->nsend = first->nrecv = 0;
		}
		}

		if (reallocflag) {
		memory->destroy(first->sendlist);
		@@ -2854,10 +2865,12 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
		first->nsend = second->nrecv = 0;
		if ((myloc[1]+1)*nbin1y % procgrid[1] == 0)
		second->nsend = first->nrecv = 0;
		} else if (dynamic == 0 && domain->yperiodic == 0) {
		} else {
		if (domain->yperiodic == 0) {
		if (myloc[1] == 0) first->nsend = second->nrecv = 0;
		if (myloc[1] == procgrid[1]-1) second->nsend = first->nrecv = 0;
		}
		}

		if (reallocflag) {
		memory->destroy(first->sendlist);
		@@ -2897,10 +2910,12 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
		first->nsend = second->nrecv = 0;
		if ((myloc[2]+1)*nbin1z % procgrid[2] == 0)
		second->nsend = first->nrecv = 0;
		} else if (dynamic == 0 && domain->zperiodic == 0) {
		} else {
		if (domain->zperiodic == 0) {
		if (myloc[2] == 0) first->nsend = second->nrecv = 0;
		if (myloc[2] == procgrid[2]-1) second->nsend = first->nrecv = 0;
		}
		}

		if (reallocflag) {
		memory->destroy(first->sendlist);

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