(0cc1d090) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_erotate_asphere.cpp

+2 −3

Original line number	Diff line number	Diff line
		@@ -15,14 +15,13 @@
		#include "compute_erotate_asphere.h"
		#include "math_extra.h"
		#include "atom.h"
		#include "update.h"
		#include "force.h"
		#include "memory.h"
		#include "error.h"

		using namespace LAMMPS_NS;

		#define INVOKED_SCALAR 1

		/* ---------------------------------------------------------------------- */

		ComputeERotateAsphere::ComputeERotateAsphere(LAMMPS lmp, int narg, char *arg) :
		@@ -63,7 +62,7 @@ void ComputeERotateAsphere::init()

		double ComputeERotateAsphere::compute_scalar()
		{
		invoked \|= INVOKED_SCALAR;
		invoked_scalar = update->ntimestep;

		double **quat = atom->quat;
		double **angmom = atom->angmom;

src/ASPHERE/compute_temp_asphere.cpp

+5 −8

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		#include "compute_temp_asphere.h"
		#include "math_extra.h"
		#include "atom.h"
		#include "update.h"
		#include "force.h"
		#include "domain.h"
		#include "modify.h"
		@@ -29,9 +30,6 @@

		using namespace LAMMPS_NS;

		#define INVOKED_SCALAR 1
		#define INVOKED_VECTOR 2

		/* ---------------------------------------------------------------------- */

		ComputeTempAsphere::ComputeTempAsphere(LAMMPS lmp, int narg, char *arg) :
		@@ -150,11 +148,10 @@ void ComputeTempAsphere::dof_compute()

		double ComputeTempAsphere::compute_scalar()
		{
		invoked \|= INVOKED_SCALAR;
		invoked_scalar = update->ntimestep;

		if (tempbias) {
		if (!(tbias->invoked & INVOKED_SCALAR))
		double tmp = tbias->compute_scalar();
		if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
		tbias->remove_bias_all();
		}

		@@ -213,10 +210,10 @@ void ComputeTempAsphere::compute_vector()
		{
		int i;

		invoked \|= INVOKED_VECTOR;
		invoked_vector = update->ntimestep;

		if (tempbias) {
		if (!(tbias->invoked & INVOKED_VECTOR)) tbias->compute_vector();
		if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
		tbias->remove_bias_all();
		}

src/GRANULAR/fix_pour.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -42,6 +42,8 @@ FixPour::FixPour(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg < 6) error->all("Illegal fix pour command");

		time_depend = 1;

		if (!atom->radius_flag \|\| !atom->rmass_flag)
		error->all("Fix pour requires atom attributes radius, rmass");

src/GRANULAR/fix_wall_gran.cpp

+93 −134

Original line number	Diff line number	Diff line
		@@ -45,6 +45,8 @@ FixWallGran::FixWallGran(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg < 4) error->all("Illegal fix wall/gran command");

		time_depend = 1;

		if (!atom->radius_flag \|\| !atom->omega_flag \|\| !atom->torque_flag)
		error->all("Fix wall/gran requires atom attributes radius, omega, torque");

		@@ -199,10 +201,8 @@ void FixWallGran::init()
		// same initialization as in pair_gran_history::init_style()

		xkkt = xkk * 2.0/7.0;
		dt = update->dt;
		double gammas = 0.5*gamman;
		gamman_dl = gamman/dt;
		gammas_dl = gammas/dt;
		dt = update->dt;

		// set pairstyle from granular pair style

		@@ -324,9 +324,11 @@ void FixWallGran::no_history(double rsq, double dx, double dy, double dz,
		{
		double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
		double wr1,wr2,wr3,xmeff,damp,ccel,vtr1,vtr2,vtr3,vrel;
		double fn,fs,ft,fs1,fs2,fs3,ccelx,ccely,ccelz,tor1,tor2,tor3,rinv;
		double fn,fs,ft,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3,rinv,rsqinv;

		r = sqrt(rsq);
		rinv = 1.0/r;
		rsqinv = 1.0/rsq;

		// relative translational velocity

		@@ -334,16 +336,12 @@ void FixWallGran::no_history(double rsq, double dx, double dy, double dz,
		vr2 = v[1] - vwall[1];
		vr3 = v[2] - vwall[2];

		vr1 *= dt;
		vr2 *= dt;
		vr3 *= dt;

		// normal component

		vnnr = vr1dx + vr2dy + vr3*dz;
		vn1 = dx*vnnr / rsq;
		vn2 = dy*vnnr / rsq;
		vn3 = dz*vnnr / rsq;
		vn1 = dxvnnr rsqinv;
		vn2 = dyvnnr rsqinv;
		vn3 = dzvnnr rsqinv;

		// tangential component

		@@ -353,20 +351,15 @@ void FixWallGran::no_history(double rsq, double dx, double dy, double dz,

		// relative rotational velocity

		wr1 = radius*omega[0];
		wr2 = radius*omega[1];
		wr3 = radius*omega[2];
		wr1 = radiusomega[0] rinv;
		wr2 = radiusomega[1] rinv;
		wr3 = radiusomega[2] rinv;

		wr1 *= dt/r;
		wr2 *= dt/r;
		wr3 *= dt/r;

		// normal damping term
		// this definition of DAMP includes the extra 1/r term
		// normal forces = Hookian contact + normal velocity damping

		xmeff = mass;
		damp = xmeffgamman_dlvnnr/rsq;
		ccel = xkk*(radius-r)/r - damp;
		damp = xmeffgammanvnnr*rsqinv;
		ccel = xkk(radius-r)rinv - damp;

		// relative velocities

		@@ -379,31 +372,26 @@ void FixWallGran::no_history(double rsq, double dx, double dy, double dz,
		// force normalization

		fn = xmu * fabs(ccel*r);
		fs = xmeffgammas_dlvrel;
		fs = xmeffgammasvrel;
		if (vrel != 0.0) ft = MIN(fn,fs) / vrel;
		else ft = 0.0;

		// shear friction forces
		// tangential force due to tangential velocity damping

		fs1 = -ft*vtr1;
		fs2 = -ft*vtr2;
		fs3 = -ft*vtr3;

		// force components

		ccelx = dx*ccel + fs1;
		ccely = dy*ccel + fs2;
		ccelz = dz*ccel + fs3;
		// forces & torques

		// forces
		fx = dx*ccel + fs1;
		fy = dy*ccel + fs2;
		fz = dz*ccel + fs3;

		f[0] += ccelx;
		f[1] += ccely;
		f[2] += ccelz;
		f[0] += fx;
		f[1] += fy;
		f[2] += fz;

		// torques

		rinv = 1/r;
		tor1 = rinv * (dyfs3 - dzfs2);
		tor2 = rinv * (dzfs1 - dxfs3);
		tor3 = rinv * (dxfs2 - dyfs1);
		@@ -421,10 +409,12 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,
		{
		double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
		double wr1,wr2,wr3,xmeff,damp,ccel,vtr1,vtr2,vtr3,vrel;
		double fn,fs,fs1,fs2,fs3,ccelx,ccely,ccelz,tor1,tor2,tor3;
		double shrmag,rsht,rinv;
		double fn,fs,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3;
		double shrmag,rsht,rinv,rsqinv;

		r = sqrt(rsq);
		rinv = 1.0/r;
		rsqinv = 1.0/rsq;

		// relative translational velocity

		@@ -432,16 +422,12 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,
		vr2 = v[1] - vwall[1];
		vr3 = v[2] - vwall[2];

		vr1 *= dt;
		vr2 *= dt;
		vr3 *= dt;

		// normal component

		vnnr = vr1dx + vr2dy + vr3*dz;
		vn1 = dx*vnnr / rsq;
		vn2 = dy*vnnr / rsq;
		vn3 = dz*vnnr / rsq;
		vn1 = dxvnnr rsqinv;
		vn2 = dyvnnr rsqinv;
		vn3 = dzvnnr rsqinv;

		// tangential component

		@@ -451,20 +437,15 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,

		// relative rotational velocity

		wr1 = radius*omega[0];
		wr2 = radius*omega[1];
		wr3 = radius*omega[2];
		wr1 = radiusomega[0] rinv;
		wr2 = radiusomega[1] rinv;
		wr3 = radiusomega[2] rinv;

		wr1 *= dt/r;
		wr2 *= dt/r;
		wr3 *= dt/r;

		// normal damping term
		// this definition of DAMP includes the extra 1/r term
		// normal forces = Hookian contact + normal velocity damping

		xmeff = mass;
		damp = xmeffgamman_dlvnnr/rsq;
		ccel = xkk*(radius-r)/r - damp;
		damp = xmeffgammanvnnr*rsqinv;
		ccel = xkk(radius-r)rinv - damp;

		// relative velocities

		@@ -476,60 +457,54 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,

		// shear history effects

		shear[0] += vtr1;
		shear[1] += vtr2;
		shear[2] += vtr3;
		shear[0] += vtr1*dt;
		shear[1] += vtr2*dt;
		shear[2] += vtr3*dt;
		shrmag = sqrt(shear[0]shear[0] + shear[1]shear[1] + shear[2]*shear[2]);

		// rotate shear displacements correctly
		// rotate shear displacements

		rsht = shear[0]dx + shear[1]dy + shear[2]*dz;
		rsht = rsht/rsq;
		rsht = rsht*rsqinv;
		shear[0] -= rsht*dx;
		shear[1] -= rsht*dy;
		shear[2] -= rsht*dz;

		// tangential forces
		// tangential forces = shear + tangential velocity damping

		fs1 = - (xkktshear[0] + xmeffgammas_dl*vtr1);
		fs2 = - (xkktshear[1] + xmeffgammas_dl*vtr2);
		fs3 = - (xkktshear[2] + xmeffgammas_dl*vtr3);
		fs1 = - (xkktshear[0] + xmeffgammas*vtr1);
		fs2 = - (xkktshear[1] + xmeffgammas*vtr2);
		fs3 = - (xkktshear[2] + xmeffgammas*vtr3);

		// force normalization
		// rescale frictional displacements and forces if needed

		fs = sqrt(fs1fs1 + fs2fs2 + fs3*fs3);
		fn = xmu * fabs(ccel*r);

		// shrmag is magnitude of shearwall
		// rescale frictional displacements and forces if needed

		if (fs > fn) {
		if (shrmag != 0.0) {
		shear[0] = (fn/fs) * (shear[0] + xmeffgammas_dlvtr1/xkkt) -
		xmeffgammas_dlvtr1/xkkt;
		shear[1] = (fn/fs) * (shear[1] + xmeffgammas_dlvtr2/xkkt) -
		xmeffgammas_dlvtr2/xkkt;
		shear[2] = (fn/fs) * (shear[2] + xmeffgammas_dlvtr3/xkkt) -
		xmeffgammas_dlvtr3/xkkt;
		shear[0] = (fn/fs) * (shear[0] + xmeffgammasvtr1/xkkt) -
		xmeffgammasvtr1/xkkt;
		shear[1] = (fn/fs) * (shear[1] + xmeffgammasvtr2/xkkt) -
		xmeffgammasvtr2/xkkt;
		shear[2] = (fn/fs) * (shear[2] + xmeffgammasvtr3/xkkt) -
		xmeffgammasvtr3/xkkt;
		fs1 = fs1 * fn / fs ;
		fs2 = fs2 * fn / fs;
		fs3 = fs3 * fn / fs;
		} else fs1 = fs2 = fs3 = 0.0;
		}

		ccelx = dx*ccel + fs1;
		ccely = dy*ccel + fs2;
		ccelz = dz*ccel + fs3;

		// forces
		// forces & torques

		f[0] += ccelx;
		f[1] += ccely;
		f[2] += ccelz;
		fx = dx*ccel + fs1;
		fy = dy*ccel + fs2;
		fz = dz*ccel + fs3;

		// torques
		f[0] += fx;
		f[1] += fy;
		f[2] += fz;

		rinv = 1/r;
		tor1 = rinv * (dyfs3 - dzfs2);
		tor2 = rinv * (dzfs1 - dxfs3);
		tor3 = rinv * (dxfs2 - dyfs1);
		@@ -547,10 +522,12 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,
		{
		double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
		double wr1,wr2,wr3,xmeff,damp,ccel,vtr1,vtr2,vtr3,vrel;
		double fn,fs,fs1,fs2,fs3,ccelx,ccely,ccelz,tor1,tor2,tor3;
		double shrmag,rsht,rhertz,rinv;
		double fn,fs,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3;
		double shrmag,rsht,rhertz,rinv,rsqinv;

		r = sqrt(rsq);
		rinv = 1.0/r;
		rsqinv = 1.0/rsq;

		// relative translational velocity

		@@ -558,10 +535,6 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,
		vr2 = v[1] - vwall[1];
		vr3 = v[2] - vwall[2];

		vr1 *= dt;
		vr2 *= dt;
		vr3 *= dt;

		// normal component

		vnnr = vr1dx + vr2dy + vr3*dz;
		@@ -577,20 +550,15 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,

		// relative rotational velocity

		wr1 = radius*omega[0];
		wr2 = radius*omega[1];
		wr3 = radius*omega[2];
		wr1 = radiusomega[0] rinv;
		wr2 = radiusomega[1] rinv;
		wr3 = radiusomega[2] rinv;

		wr1 *= dt/r;
		wr2 *= dt/r;
		wr3 *= dt/r;

		// normal damping term
		// this definition of DAMP includes the extra 1/r term
		// normal forces = Hertzian contact + normal velocity damping

		xmeff = mass;
		damp = xmeffgamman_dlvnnr/rsq;
		ccel = xkk*(radius-r)/r - damp;
		damp = xmeffgammanvnnr*rsqinv;
		ccel = xkk(radius-r)rinv - damp;
		rhertz = sqrt(radius - r);
		ccel = rhertz * ccel;

		@@ -604,60 +572,54 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,

		// shear history effects

		shear[0] += vtr1;
		shear[1] += vtr2;
		shear[2] += vtr3;
		shear[0] += vtr1*dt;
		shear[1] += vtr2*dt;
		shear[2] += vtr3*dt;
		shrmag = sqrt(shear[0]shear[0] + shear[1]shear[1] + shear[2]*shear[2]);

		// rotate shear displacements correctly
		// rotate shear displacements

		rsht = shear[0]dx + shear[1]dy + shear[2]*dz;
		rsht = rsht/rsq;
		rsht = rsht*rsqinv;
		shear[0] -= rsht*dx;
		shear[1] -= rsht*dy;
		shear[2] -= rsht*dz;

		// tangential forces
		// tangential forces = shear + tangential velocity damping

		fs1 = -rhertz * (xkktshear[0] + xmeffgammas_dl*vtr1);
		fs2 = -rhertz * (xkktshear[1] + xmeffgammas_dl*vtr2);
		fs3 = -rhertz * (xkktshear[2] + xmeffgammas_dl*vtr3);
		fs1 = -rhertz * (xkktshear[0] + xmeffgammas*vtr1);
		fs2 = -rhertz * (xkktshear[1] + xmeffgammas*vtr2);
		fs3 = -rhertz * (xkktshear[2] + xmeffgammas*vtr3);

		// force normalization
		// rescale frictional displacements and forces if needed

		fs = sqrt(fs1fs1 + fs2fs2 + fs3*fs3);
		fn = xmu * fabs(ccel*r);

		// shrmag is magnitude of shearwall
		// rescale frictional displacements and forces if needed

		if (fs > fn) {
		if (shrmag != 0.0) {
		shear[0] = (fn/fs) * (shear[0] + xmeffgammas_dlvtr1/xkkt) -
		xmeffgammas_dlvtr1/xkkt;
		shear[1] = (fn/fs) * (shear[1] + xmeffgammas_dlvtr2/xkkt) -
		xmeffgammas_dlvtr2/xkkt;
		shear[2] = (fn/fs) * (shear[2] + xmeffgammas_dlvtr3/xkkt) -
		xmeffgammas_dlvtr3/xkkt;
		shear[0] = (fn/fs) * (shear[0] + xmeffgammasvtr1/xkkt) -
		xmeffgammasvtr1/xkkt;
		shear[1] = (fn/fs) * (shear[1] + xmeffgammasvtr2/xkkt) -
		xmeffgammasvtr2/xkkt;
		shear[2] = (fn/fs) * (shear[2] + xmeffgammasvtr3/xkkt) -
		xmeffgammasvtr3/xkkt;
		fs1 = fs1 * fn / fs ;
		fs2 = fs2 * fn / fs;
		fs3 = fs3 * fn / fs;
		} else fs1 = fs2 = fs3 = 0.0;
		}

		ccelx = dx*ccel + fs1;
		ccely = dy*ccel + fs2;
		ccelz = dz*ccel + fs3;

		// forces
		// forces & torques

		f[0] += ccelx;
		f[1] += ccely;
		f[2] += ccelz;
		fx = dx*ccel + fs1;
		fy = dy*ccel + fs2;
		fz = dz*ccel + fs3;

		// torques
		f[0] += fx;
		f[1] += fy;
		f[2] += fz;

		rinv = 1/r;
		tor1 = rinv * (dyfs3 - dzfs2);
		tor2 = rinv * (dzfs1 - dxfs3);
		tor3 = rinv * (dxfs2 - dyfs1);
		@@ -778,7 +740,4 @@ int FixWallGran::size_restart(int nlocal)
		void FixWallGran::reset_dt()
		{
		dt = update->dt;
		double gammas = 0.5*gamman;
		gamman_dl = gamman/dt;
		gammas_dl = gammas/dt;
		}

src/GRANULAR/fix_wall_gran.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -40,9 +40,9 @@ class FixWallGran : public Fix {

		private:
		int wallstyle,pairstyle,wiggle,wshear,axis;
		double xkk,xkkt,gamman,xmu;
		double xkk,xkkt,gamman,gammas,xmu;
		double lo,hi,cylradius;
		double dt,gamman_dl,gammas_dl;
		double dt;
		double amplitude,period,omega,time_origin,vshear;

		int *touch;

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