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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2351 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-08 21:46:20 +00:00
parent 3609f51fe0
commit 500847d45c
12 changed files with 200 additions and 175 deletions
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4
src/GRANULAR/fix_pour.cpp
View File

@ -274,8 +274,8 @@ void FixPour::init()
// check if a shear history fix exists
fix_history = NULL;
if (force->pair_match("gran/hooke/history") ||
force->pair_match("gran/hertz/history"))
if (force->pair_match("gran/hooke/history",1) ||
force->pair_match("gran/hertz/history",1))
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"SHEAR_HISTORY") == 0)
fix_history = (FixShearHistory *) modify->fix[i];

124
src/GRANULAR/fix_wall_gran.cpp
View File

@ -31,7 +31,7 @@
using namespace LAMMPS_NS;
enum{XPLANE,YPLANE,ZPLANE,ZCYLINDER};
enum{NO_HISTORY,HISTORY,HERTZIAN};
enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY};
#define BIG 1.0e20
@ -190,25 +190,17 @@ int FixWallGran::setmask()
void FixWallGran::init()
{
// set local values from Pair values
if (force->pair == NULL)
error->all("Fix wall/gran is incompatible with Pair style");
double *p_xkk = (double *) force->pair->extract("xkk");
if (!p_xkk) error->all("Fix wall/gran is incompatible with Pair style");
xkk = *p_xkk;
// same initialization as in pair_gran_history::init_style()
xkkt = xkk * 2.0/7.0;
double gammas = 0.5*gamman;
dt = update->dt;
// set pairstyle from granular pair style
if (force->pair_match("gran/no_history")) pairstyle = NO_HISTORY;
else if (force->pair_match("gran/history")) pairstyle = HISTORY;
else if (force->pair_match("gran/hertzian")) pairstyle = HERTZIAN;
if (force->pair_match("gran/hooke",1))
pairstyle = HOOKE;
else if (force->pair_match("gran/hooke/history",1))
pairstyle = HOOKE_HISTORY;
else if (force->pair_match("gran/hertz/history",1))
pairstyle = HERTZ_HISTORY;
else error->all("Fix wall/gran is incompatible with Pair style");
}
/* ---------------------------------------------------------------------- */
@ -295,20 +287,20 @@ void FixWallGran::post_force(int vflag)
rsq = dx*dx + dy*dy + dz*dz;
if (rsq > radius[i]*radius[i]) {
if (pairstyle != NO_HISTORY) {
if (pairstyle != HOOKE) {
shear[i][0] = 0.0;
shear[i][1] = 0.0;
shear[i][2] = 0.0;
}
} else {
if (pairstyle == NO_HISTORY)
no_history(rsq,dx,dy,dz,vwall,v[i],f[i],omega[i],torque[i],
if (pairstyle == HOOKE)
hooke(rsq,dx,dy,dz,vwall,v[i],f[i],omega[i],torque[i],
radius[i],rmass[i]);
else if (pairstyle == HISTORY)
history(rsq,dx,dy,dz,vwall,v[i],f[i],omega[i],torque[i],
else if (pairstyle == HOOKE_HISTORY)
hooke_history(rsq,dx,dy,dz,vwall,v[i],f[i],omega[i],torque[i],
radius[i],rmass[i],shear[i]);
else if (pairstyle == HERTZIAN)
hertzian(rsq,dx,dy,dz,vwall,v[i],f[i],omega[i],torque[i],
else if (pairstyle == HERTZ_HISTORY)
hertz_history(rsq,dx,dy,dz,vwall,v[i],f[i],omega[i],torque[i],
radius[i],rmass[i],shear[i]);
}
}
@ -317,13 +309,13 @@ void FixWallGran::post_force(int vflag)
/* ---------------------------------------------------------------------- */
void FixWallGran::no_history(double rsq, double dx, double dy, double dz,
void FixWallGran::hooke(double rsq, double dx, double dy, double dz,
double *vwall, double *v,
double *f, double *omega, double *torque,
double radius, double mass)
{
double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double wr1,wr2,wr3,xmeff,damp,ccel,vtr1,vtr2,vtr3,vrel;
double wr1,wr2,wr3,meff,damp,ccel,vtr1,vtr2,vtr3,vrel;
double fn,fs,ft,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3,rinv,rsqinv;
r = sqrt(rsq);
@ -357,9 +349,9 @@ void FixWallGran::no_history(double rsq, double dx, double dy, double dz,
// normal forces = Hookian contact + normal velocity damping
xmeff = mass;
damp = xmeff*gamman*vnnr*rsqinv;
ccel = xkk*(radius-r)*rinv - damp;
meff = mass;
damp = meff*gamman*vnnr*rsqinv;
ccel = kn*(radius-r)*rinv - damp;
// relative velocities
@ -372,7 +364,7 @@ void FixWallGran::no_history(double rsq, double dx, double dy, double dz,
// force normalization
fn = xmu * fabs(ccel*r);
fs = xmeff*gammas*vrel;
fs = meff*gammat*vrel;
if (vrel != 0.0) ft = MIN(fn,fs) / vrel;
else ft = 0.0;
@ -402,13 +394,13 @@ void FixWallGran::no_history(double rsq, double dx, double dy, double dz,
/* ---------------------------------------------------------------------- */
void FixWallGran::history(double rsq, double dx, double dy, double dz,
void FixWallGran::hooke_history(double rsq, double dx, double dy, double dz,
double *vwall, double *v,
double *f, double *omega, double *torque,
double radius, double mass, double *shear)
{
double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double wr1,wr2,wr3,xmeff,damp,ccel,vtr1,vtr2,vtr3,vrel;
double wr1,wr2,wr3,meff,damp,ccel,vtr1,vtr2,vtr3,vrel;
double fn,fs,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3;
double shrmag,rsht,rinv,rsqinv;
@ -443,9 +435,9 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,
// normal forces = Hookian contact + normal velocity damping
xmeff = mass;
damp = xmeff*gamman*vnnr*rsqinv;
ccel = xkk*(radius-r)*rinv - damp;
meff = mass;
damp = meff*gamman*vnnr*rsqinv;
ccel = kn*(radius-r)*rinv - damp;
// relative velocities
@ -472,9 +464,9 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,
// tangential forces = shear + tangential velocity damping
fs1 = - (xkkt*shear[0] + xmeff*gammas*vtr1);
fs2 = - (xkkt*shear[1] + xmeff*gammas*vtr2);
fs3 = - (xkkt*shear[2] + xmeff*gammas*vtr3);
fs1 = - (kt*shear[0] + meff*gammat*vtr1);
fs2 = - (kt*shear[1] + meff*gammat*vtr2);
fs3 = - (kt*shear[2] + meff*gammat*vtr3);
// rescale frictional displacements and forces if needed
@ -483,15 +475,15 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,
if (fs > fn) {
if (shrmag != 0.0) {
shear[0] = (fn/fs) * (shear[0] + xmeff*gammas*vtr1/xkkt) -
xmeff*gammas*vtr1/xkkt;
shear[1] = (fn/fs) * (shear[1] + xmeff*gammas*vtr2/xkkt) -
xmeff*gammas*vtr2/xkkt;
shear[2] = (fn/fs) * (shear[2] + xmeff*gammas*vtr3/xkkt) -
xmeff*gammas*vtr3/xkkt;
fs1 = fs1 * fn / fs ;
fs2 = fs2 * fn / fs;
fs3 = fs3 * fn / fs;
shear[0] = (fn/fs) * (shear[0] + meff*gammat*vtr1/kt) -
meff*gammat*vtr1/kt;
shear[1] = (fn/fs) * (shear[1] + meff*gammat*vtr2/kt) -
meff*gammat*vtr2/kt;
shear[2] = (fn/fs) * (shear[2] + meff*gammat*vtr3/kt) -
meff*gammat*vtr3/kt;
fs1 *= fn/fs ;
fs2 *= fn/fs;
fs3 *= fn/fs;
} else fs1 = fs2 = fs3 = 0.0;
}
@ -515,15 +507,15 @@ void FixWallGran::history(double rsq, double dx, double dy, double dz,
/* ---------------------------------------------------------------------- */
void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,
void FixWallGran::hertz_history(double rsq, double dx, double dy, double dz,
double *vwall, double *v,
double *f, double *omega, double *torque,
double radius, double mass, double *shear)
{
double r,vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double wr1,wr2,wr3,xmeff,damp,ccel,vtr1,vtr2,vtr3,vrel;
double wr1,wr2,wr3,meff,damp,ccel,vtr1,vtr2,vtr3,vrel;
double fn,fs,fs1,fs2,fs3,fx,fy,fz,tor1,tor2,tor3;
double shrmag,rsht,rhertz,rinv,rsqinv;
double shrmag,rsht,polyhertz,rinv,rsqinv;
r = sqrt(rsq);
rinv = 1.0/r;
@ -556,11 +548,11 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,
// normal forces = Hertzian contact + normal velocity damping
xmeff = mass;
damp = xmeff*gamman*vnnr*rsqinv;
ccel = xkk*(radius-r)*rinv - damp;
rhertz = sqrt(radius - r);
ccel = rhertz * ccel;
meff = mass;
damp = meff*gamman*vnnr*rsqinv;
ccel = kn*(radius-r)*rinv - damp;
polyhertz = sqrt((radius-r)*radius);
ccel *= polyhertz;
// relative velocities
@ -587,9 +579,9 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,
// tangential forces = shear + tangential velocity damping
fs1 = -rhertz * (xkkt*shear[0] + xmeff*gammas*vtr1);
fs2 = -rhertz * (xkkt*shear[1] + xmeff*gammas*vtr2);
fs3 = -rhertz * (xkkt*shear[2] + xmeff*gammas*vtr3);
fs1 = -polyhertz * (kt*shear[0] + meff*gammat*vtr1);
fs2 = -polyhertz * (kt*shear[1] + meff*gammat*vtr2);
fs3 = -polyhertz * (kt*shear[2] + meff*gammat*vtr3);
// rescale frictional displacements and forces if needed
@ -598,15 +590,15 @@ void FixWallGran::hertzian(double rsq, double dx, double dy, double dz,
if (fs > fn) {
if (shrmag != 0.0) {
shear[0] = (fn/fs) * (shear[0] + xmeff*gammas*vtr1/xkkt) -
xmeff*gammas*vtr1/xkkt;
shear[1] = (fn/fs) * (shear[1] + xmeff*gammas*vtr2/xkkt) -
xmeff*gammas*vtr2/xkkt;
shear[2] = (fn/fs) * (shear[2] + xmeff*gammas*vtr3/xkkt) -
xmeff*gammas*vtr3/xkkt;
fs1 = fs1 * fn / fs ;
fs2 = fs2 * fn / fs;
fs3 = fs3 * fn / fs;
shear[0] = (fn/fs) * (shear[0] + meff*gammat*vtr1/kt) -
meff*gammat*vtr1/kt;
shear[1] = (fn/fs) * (shear[1] + meff*gammat*vtr2/kt) -
meff*gammat*vtr2/kt;
shear[2] = (fn/fs) * (shear[2] + meff*gammat*vtr3/kt) -
meff*gammat*vtr3/kt;
fs1 *= fn/fs ;
fs2 *= fn/fs;
fs3 *= fn/fs;
} else fs1 = fs2 = fs3 = 0.0;
}

8
src/GRANULAR/fix_wall_gran.h
View File

@ -40,7 +40,7 @@ class FixWallGran : public Fix {
private:
int wallstyle,pairstyle,wiggle,wshear,axis;
double xkk,xkkt,gamman,gammas,xmu;
double kn,kt,gamman,gammat,xmu;
double lo,hi,cylradius;
double dt;
double amplitude,period,omega,time_origin,vshear;
@ -48,12 +48,12 @@ class FixWallGran : public Fix {
int *touch;
double **shear;
void no_history(double, double, double, double, double *,
void hooke(double, double, double, double, double *,
double *, double *, double *, double *, double, double);
void history(double, double, double, double, double *,
void hooke_history(double, double, double, double, double *,
double *, double *, double *, double *, double, double,
double *);
void hertzian(double, double, double, double, double *,
void hertz_history(double, double, double, double, double *,
double *, double *, double *, double *, double, double,
double *);
};

74
src/GRANULAR/pair_gran_hertz_history.cpp
View File

@ -16,12 +16,14 @@
------------------------------------------------------------------------- */
#include "math.h"
#include "stdlib.h"
#include "stdio.h"
#include "string.h"
#include "pair_gran_hertz_history.h"
#include "atom.h"
#include "force.h"
#include "neigh_list.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -47,9 +49,9 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double wr1,wr2,wr3;
double vtr1,vtr2,vtr3,vrel;
double xmeff,damp,ccel,tor1,tor2,tor3;
double meff,damp,ccel,tor1,tor2,tor3;
double fn,fs,fs1,fs2,fs3;
double shrmag,rsht,rhertz;
double shrmag,rsht,polyhertz;
int *ilist,*jlist,*numneigh,**firstneigh;
int *touch,**firsttouch;
double *shear,*allshear,**firstshear;
@ -139,13 +141,13 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
// normal force = Hertzian contact + normal velocity damping
xmeff = rmass[i]*rmass[j] / (rmass[i]+rmass[j]);
if (mask[i] & freeze_group_bit) xmeff = rmass[j];
if (mask[j] & freeze_group_bit) xmeff = rmass[i];
damp = xmeff*gamman*vnnr*rsqinv;
ccel = xkk*(radsum-r)*rinv - damp;
rhertz = sqrt(radsum - r);
ccel *= rhertz;
meff = rmass[i]*rmass[j] / (rmass[i]+rmass[j]);
if (mask[i] & freeze_group_bit) meff = rmass[j];
if (mask[j] & freeze_group_bit) meff = rmass[i];
damp = meff*gamman*vnnr*rsqinv;
ccel = kn*(radsum-r)*rinv - damp;
polyhertz = sqrt((radsum-r)*radi*radj / radsum);
ccel *= polyhertz;
// relative velocities
@ -175,9 +177,9 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
// tangential forces = shear + tangential velocity damping
fs1 = -rhertz * (xkkt*shear[0] + xmeff*gammas*vtr1);
fs2 = -rhertz * (xkkt*shear[1] + xmeff*gammas*vtr2);
fs3 = -rhertz * (xkkt*shear[2] + xmeff*gammas*vtr3);
fs1 = -polyhertz * (kt*shear[0] + meff*gammat*vtr1);
fs2 = -polyhertz * (kt*shear[1] + meff*gammat*vtr2);
fs3 = -polyhertz * (kt*shear[2] + meff*gammat*vtr3);
// rescale frictional displacements and forces if needed
@ -186,20 +188,16 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
if (fs > fn) {
if (shrmag != 0.0) {
shear[0] = (fn/fs) * (shear[0] + xmeff*gammas*vtr1/xkkt) -
xmeff*gammas*vtr1/xkkt;
shear[1] = (fn/fs) * (shear[1] + xmeff*gammas*vtr2/xkkt) -
xmeff*gammas*vtr2/xkkt;
shear[2] = (fn/fs) * (shear[2] + xmeff*gammas*vtr3/xkkt) -
xmeff*gammas*vtr3/xkkt;
shear[0] = (fn/fs) * (shear[0] + meff*gammat*vtr1/kt) -
meff*gammat*vtr1/kt;
shear[1] = (fn/fs) * (shear[1] + meff*gammat*vtr2/kt) -
meff*gammat*vtr2/kt;
shear[2] = (fn/fs) * (shear[2] + meff*gammat*vtr3/kt) -
meff*gammat*vtr3/kt;
fs1 *= fn/fs;
fs2 *= fn/fs;
fs3 *= fn/fs;
} else {
fs1 = 0.0;
fs2 = 0.0;
fs3 = 0.0;
}
} else fs1 = fs2 = fs3 = 0.0;
}
// forces & torques
@ -233,3 +231,33 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
}
}
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairGranHertzHistory::settings(int narg, char **arg)
{
if (narg != 6) error->all("Illegal pair_style command");
kn = atof(arg[0]);
if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0;
else kt = atof(arg[1]);
gamman = atof(arg[2]);
if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman;
else gammat = atof(arg[3]);
xmu = atof(arg[4]);
dampflag = atoi(arg[5]);
if (dampflag == 0) gammat = 0.0;
if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 ||
xmu < 0.0 || xmu > 1.0 || dampflag < 0 || dampflag > 1)
error->all("Illegal pair_style command");
// convert Kn and Kt from pressure units to force/distance^2
kn /= force->nktv2p;
kt /= force->nktv2p;
}

1
src/GRANULAR/pair_gran_hertz_history.h
View File

@ -22,6 +22,7 @@ class PairGranHertzHistory : public PairGranHookeHistory {
public:
PairGranHertzHistory(class LAMMPS *);
void compute(int, int);
void settings(int, char **);
};
}

14
src/GRANULAR/pair_gran_hooke.cpp
View File

@ -45,7 +45,7 @@ void PairGranHooke::compute(int eflag, int vflag)
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double wr1,wr2,wr3;
double vtr1,vtr2,vtr3,vrel;
double xmeff,damp,ccel,tor1,tor2,tor3;
double meff,damp,ccel,tor1,tor2,tor3;
double fn,fs,ft,fs1,fs2,fs3;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -121,11 +121,11 @@ void PairGranHooke::compute(int eflag, int vflag)
// normal forces = Hookian contact + normal velocity damping
xmeff = rmass[i]*rmass[j] / (rmass[i]+rmass[j]);
if (mask[i] & freeze_group_bit) xmeff = rmass[j];
if (mask[j] & freeze_group_bit) xmeff = rmass[i];
damp = xmeff*gamman*vnnr*rsqinv;
ccel = xkk*(radsum-r)*rinv - damp;
meff = rmass[i]*rmass[j] / (rmass[i]+rmass[j]);
if (mask[i] & freeze_group_bit) meff = rmass[j];
if (mask[j] & freeze_group_bit) meff = rmass[i];
damp = meff*gamman*vnnr*rsqinv;
ccel = kn*(radsum-r)*rinv - damp;
// relative velocities
@ -138,7 +138,7 @@ void PairGranHooke::compute(int eflag, int vflag)
// force normalization
fn = xmu * fabs(ccel*r);
fs = xmeff*gammas*vrel;
fs = meff*gammat*vrel;
if (vrel != 0.0) ft = MIN(fn,fs) / vrel;
else ft = 0.0;

83
src/GRANULAR/pair_gran_hooke_history.cpp
View File

@ -73,7 +73,7 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3;
double wr1,wr2,wr3;
double vtr1,vtr2,vtr3,vrel;
double xmeff,damp,ccel,tor1,tor2,tor3;
double meff,damp,ccel,tor1,tor2,tor3;
double fn,fs,fs1,fs2,fs3;
double shrmag,rsht;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -165,11 +165,11 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
// normal forces = Hookian contact + normal velocity damping
xmeff = rmass[i]*rmass[j] / (rmass[i]+rmass[j]);
if (mask[i] & freeze_group_bit) xmeff = rmass[j];
if (mask[j] & freeze_group_bit) xmeff = rmass[i];
damp = xmeff*gamman*vnnr*rsqinv;
ccel = xkk*(radsum-r)*rinv - damp;
meff = rmass[i]*rmass[j] / (rmass[i]+rmass[j]);
if (mask[i] & freeze_group_bit) meff = rmass[j];
if (mask[j] & freeze_group_bit) meff = rmass[i];
damp = meff*gamman*vnnr*rsqinv;
ccel = kn*(radsum-r)*rinv - damp;
// relative velocities
@ -199,9 +199,9 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
// tangential forces = shear + tangential velocity damping
fs1 = - (xkkt*shear[0] + xmeff*gammas*vtr1);
fs2 = - (xkkt*shear[1] + xmeff*gammas*vtr2);
fs3 = - (xkkt*shear[2] + xmeff*gammas*vtr3);
fs1 = - (kt*shear[0] + meff*gammat*vtr1);
fs2 = - (kt*shear[1] + meff*gammat*vtr2);
fs3 = - (kt*shear[2] + meff*gammat*vtr3);
// rescale frictional displacements and forces if needed
@ -210,20 +210,16 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
if (fs > fn) {
if (shrmag != 0.0) {
shear[0] = (fn/fs) * (shear[0] + xmeff*gammas*vtr1/xkkt) -
xmeff*gammas*vtr1/xkkt;
shear[1] = (fn/fs) * (shear[1] + xmeff*gammas*vtr2/xkkt) -
xmeff*gammas*vtr2/xkkt;
shear[2] = (fn/fs) * (shear[2] + xmeff*gammas*vtr3/xkkt) -
xmeff*gammas*vtr3/xkkt;
shear[0] = (fn/fs) * (shear[0] + meff*gammat*vtr1/kt) -
meff*gammat*vtr1/kt;
shear[1] = (fn/fs) * (shear[1] + meff*gammat*vtr2/kt) -
meff*gammat*vtr2/kt;
shear[2] = (fn/fs) * (shear[2] + meff*gammat*vtr3/kt) -
meff*gammat*vtr3/kt;
fs1 *= fn/fs;
fs2 *= fn/fs;
fs3 *= fn/fs;
} else {
fs1 = 0.0;
fs2 = 0.0;
fs3 = 0.0;
}
} else fs1 = fs2 = fs3 = 0.0;
}
// forces & torques
@ -281,12 +277,23 @@ void PairGranHookeHistory::allocate()
void PairGranHookeHistory::settings(int narg, char **arg)
{
if (narg != 4) error->all("Illegal pair_style command");
if (narg != 6) error->all("Illegal pair_style command");
xkk = atof(arg[0]);
gamman = atof(arg[1]);
xmu = atof(arg[2]);
dampflag = atoi(arg[3]);
kn = atof(arg[0]);
if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0;
else kt = atof(arg[1]);
gamman = atof(arg[2]);
if (strcmp(arg[3],"NULL") == 0) gammat = 0.5 * gamman;
else gammat = atof(arg[3]);
xmu = atof(arg[4]);
dampflag = atoi(arg[5]);
if (dampflag == 0) gammat = 0.0;
if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 ||
xmu < 0.0 || xmu > 1.0 || dampflag < 0 || dampflag > 1)
error->all("Illegal pair_style command");
}
/* ----------------------------------------------------------------------
@ -339,9 +346,6 @@ void PairGranHookeHistory::init_style()
neighbor->requests[irequest]->dnum = 3;
}
xkkt = xkk * 2.0/7.0;
double gammas = 0.5*gamman;
if (dampflag == 0) gammas = 0.0;
dt = update->dt;
// if shear history is stored:
@ -466,8 +470,10 @@ void PairGranHookeHistory::read_restart(FILE *fp)
void PairGranHookeHistory::write_restart_settings(FILE *fp)
{
fwrite(&xkk,sizeof(double),1,fp);
fwrite(&kn,sizeof(double),1,fp);
fwrite(&kt,sizeof(double),1,fp);
fwrite(&gamman,sizeof(double),1,fp);
fwrite(&gammat,sizeof(double),1,fp);
fwrite(&xmu,sizeof(double),1,fp);
fwrite(&dampflag,sizeof(int),1,fp);
}
@ -479,30 +485,23 @@ void PairGranHookeHistory::write_restart_settings(FILE *fp)
void PairGranHookeHistory::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&xkk,sizeof(double),1,fp);
fread(&kn,sizeof(double),1,fp);
fread(&kt,sizeof(double),1,fp);
fread(&gamman,sizeof(double),1,fp);
fread(&gammat,sizeof(double),1,fp);
fread(&xmu,sizeof(double),1,fp);
fread(&dampflag,sizeof(int),1,fp);
}
MPI_Bcast(&xkk,1,MPI_DOUBLE,0,world);
MPI_Bcast(&kn,1,MPI_DOUBLE,0,world);
MPI_Bcast(&kt,1,MPI_DOUBLE,0,world);
MPI_Bcast(&gamman,1,MPI_DOUBLE,0,world);
MPI_Bcast(&gammat,1,MPI_DOUBLE,0,world);
MPI_Bcast(&xmu,1,MPI_DOUBLE,0,world);
MPI_Bcast(&dampflag,1,MPI_INT,0,world);
}
/* ---------------------------------------------------------------------- */
void *PairGranHookeHistory::extract(char *str)
{
if (strcmp(str,"xkk") == 0) return (void *) &xkk;
else if (strcmp(str,"gamman") == 0) return (void *) &gamman;
else if (strcmp(str,"xmu") == 0) return (void *) &xmu;
else if (strcmp(str,"dampflag") == 0) return (void *) &dampflag;
return NULL;
}
/* ---------------------------------------------------------------------- */
void PairGranHookeHistory::reset_dt()
{
dt = update->dt;

6
src/GRANULAR/pair_gran_hooke_history.h
View File

@ -23,7 +23,7 @@ class PairGranHookeHistory : public Pair {
PairGranHookeHistory(class LAMMPS *);
~PairGranHookeHistory();
virtual void compute(int, int);
void settings(int, char **);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
void init_list(int, class NeighList *);
@ -32,13 +32,11 @@ class PairGranHookeHistory : public Pair {
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void *extract(char *);
void reset_dt();
protected:
double xkk,xkkt,xmu;
double kn,kt,gamman,gammat,xmu;
int dampflag;
double gamman,gammas;
double dt;
int freeze_group_bit;
int history;

2
src/PERI/fix_peri_neigh.cpp
View File

@ -143,7 +143,7 @@ void FixPeriNeigh::setup(int vflag)
// scan neighbor list to set maxpartner
Pair *anypair = force->pair_match("peri");
Pair *anypair = force->pair_match("peri",0);
double **cutsq = anypair->cutsq;
for (ii = 0; ii < inum; ii++) {

17
src/force.cpp
View File

@ -152,23 +152,30 @@ Pair *Force::new_pair(const char *style)
}
/* ----------------------------------------------------------------------
return ptr to current pair class or hybrid sub-class if it contains word
return ptr to current pair class or hybrid sub-class
if exact, then style name must be exact match to word
if not exact, style name must contain word
else return NULL
------------------------------------------------------------------------- */
Pair *Force::pair_match(const char *word)
Pair *Force::pair_match(const char *word, int exact)
{
if (strstr(pair_style,word)) return pair;
if (exact && strcmp(pair_style,word) == 0) return pair;
else if (!exact && strstr(pair_style,word)) return pair;
else if (strcmp(pair_style,"hybrid") == 0) {
PairHybrid *hybrid = (PairHybrid *) pair;
for (int i = 0; i < hybrid->nstyles; i++) {
if (strstr(hybrid->keywords[i],word))
if (exact && strcmp(hybrid->keywords[i],word) == 0)
return hybrid->styles[i];
else if (!exact && strstr(hybrid->keywords[i],word))
return hybrid->styles[i];
}
} else if (strcmp(pair_style,"hybrid/overlay") == 0) {
PairHybridOverlay *hybrid = (PairHybridOverlay *) pair;
for (int i = 0; i < hybrid->nstyles; i++) {
if (strstr(hybrid->keywords[i],word))
if (exact && strcmp(hybrid->keywords[i],word) == 0)
return hybrid->styles[i];
else if (!exact && strstr(hybrid->keywords[i],word))
return hybrid->styles[i];
}
}

2
src/force.h
View File

@ -62,7 +62,7 @@ class Force : protected Pointers {
void create_pair(const char *);
class Pair *new_pair(const char *);
class Pair *pair_match(const char *);
class Pair *pair_match(const char *, int);
void create_bond(const char *);
class Bond *new_bond(const char *);

6
src/pair.cpp
View File

@ -792,18 +792,18 @@ void Pair::write_file(int narg, char **arg)
// if pair style = soft, set prefactor to final value
Pair *spair = force->pair_match("soft");
Pair *spair = force->pair_match("soft",1);
if (spair)
((PairSoft *) spair)->prefactor[itype][jtype] =
((PairSoft *) spair)->prestop[itype][jtype];
// if pair style = EAM, swap in dummy fp vector
// if pair style = any of EAM, swap in dummy fp vector
double eamfp[2];
eamfp[0] = eamfp[1] = 0.0;
double *eamfp_hold;
Pair *epair = force->pair_match("eam");
Pair *epair = force->pair_match("eam",0);
if (epair) epair->swap_eam(eamfp,&eamfp_hold);
// if atom style defines charge, swap in dummy q vec