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Patching heat implementation and adding example

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This commit is contained in:
jtclemm
2022-09-25 14:53:53 -06:00
parent dc1b7d4cfe
commit cca7a53132
19 changed files with 169 additions and 90 deletions
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4
doc/src/dump.rst
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@ -81,7 +81,7 @@ Syntax
q, mux, muy, muz, mu,
radius, diameter, omegax, omegay, omegaz,
angmomx, angmomy, angmomz, tqx, tqy, tqz,
heatflux, temperature,
heatflow, temperature,
c_ID, c_ID[I], f_ID, f_ID[I], v_name,
i_name, d_name, i2_name[I], d2_name[I]
@ -108,7 +108,7 @@ Syntax
omegax,omegay,omegaz = angular velocity of spherical particle
angmomx,angmomy,angmomz = angular momentum of aspherical particle
tqx,tqy,tqz = torque on finite-size particles
heatflux = flux of heat into particle
heatflow = flow of heat into particle
temperature = temperature of particle
c_ID = per-atom vector calculated by a compute with ID
c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below)

2
doc/src/fix_temp_integrate.rst
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@ -62,7 +62,7 @@ not invoked during :doc:`energy minimization <minimize>`.
Restrictions
""""""""""""
This fix requires that atoms store temperature and a heat flux
This fix requires that atoms store temperature and heat flow
as defined by the :doc:`atom_style sphere/temp <atom_style>` command.
Related commands

2
doc/src/fix_wall_gran.rst
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@ -186,7 +186,7 @@ specified as v_name, where name is the variable name. In this case, the
variable will be evaluated each timestep, and its value used to determine
the temperature. This option must be used in conjunction with a heat
conduction model defined in :doc:`pair_style granular <pair_granular>`
and a compatible atom style which stores temperature and a heat flux
and a compatible atom style which stores temperature and a heat flow
as defined by the :doc:`atom_style sphere/temp <atom_style>` command.
Restart, fix_modify, output, run start/stop, minimize info

2
doc/src/fix_wall_gran_region.rst
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@ -209,7 +209,7 @@ specified as v_name, where name is the variable name. In this case, the
variable will be evaluated each timestep, and its value used to determine
the temperature. This option must be used in conjunction with a heat
conduction model defined in :doc:`pair_style granular <pair_granular>`
and a compatible atom style which stores temperature and a heat flux
and a compatible atom style which stores temperature and a heat flow
as defined by the :doc:`atom_style sphere/temp <atom_style>` command.
Restart, fix_modify, output, run start/stop, minimize info

4
doc/src/pair_granular.rst
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@ -634,7 +634,7 @@ attractive force. This keyword cannot be used with the JKR or DMT models.
----------
The optional *heat* keyword enables heat conduction . The options currently
The optional *heat* keyword enables heat conduction. The options currently
supported are:
1. *none*
@ -643,7 +643,7 @@ supported are:
If the *heat* keyword is not specified, the model defaults to *none*.
For *heat* *area*, the heat
:math:`Q` conducted across an interface is given by
:math:`Q` conducted between two particles is given by
.. math::

2
doc/src/set.rst
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@ -95,7 +95,7 @@ Syntax
value can be an atom-style variable (see below)
*density/disc* value = particle density for a 2d disc or ellipse (mass/distance\^2 units)
value can be an atom-style variable (see below)
*temperature* value = particle temperature for a finite-size particle particle (temperature units)s
*temperature* value = temperature for finite-size particles (temperature units)
value can be an atom-style variable (see below)
*volume* value = particle volume for Peridynamic particle (distance\^3 units)
value can be an atom-style variable (see below)

83
examples/granular/in.pour.heat Normal file
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@ -0,0 +1,83 @@
# pour one types of particles into cylinder and oscillate
# temperature of the bottom plate
variable name string heat_plate
atom_style sphere/temp
units lj
###############################################
# Geometry-related parameters
###############################################
variable boxx equal 10
variable boxy equal 10
variable boxz equal 50
variable drum_rad equal ${boxx}*0.5
variable drum_height equal 30
variable xc equal 0.5*${boxx}
variable yc equal 0.5*${boxx}
variable zc equal 0.5*${boxz}
###############################################
# Particle-related parameters
###############################################
variable rlo equal 0.25
variable rhi equal 0.5
variable dlo equal 2.0*${rlo}
variable dhi equal 2.0*${rhi}
variable cyl_rad_inner equal ${drum_rad}-1.1*${rhi}
variable dens equal 1.0
variable skin equal 0.4*${rhi}
#############
processors * * 1
region boxreg block 0 ${boxx} 0 ${boxy} 0 ${boxz}
create_box 2 boxreg
change_box all boundary p p f
pair_style granular
pair_coeff * * hertz/material 1e5 0.2 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0
region curved_wall cylinder z ${xc} ${yc} ${drum_rad} 0 ${drum_height} side in
region bottom_wall plane ${xc} ${yc} 0 0 0 1 side in
region insreg cylinder z ${xc} ${yc} ${cyl_rad_inner} ${drum_height} ${boxz}
fix 0 all balance 100 1.0 shift xy 5 1.1
fix 1 all nve/sphere
fix 2 all temp/integrate constant 1.0
fix grav all gravity 10 vector 0 0 -1
fix ins1 all pour 1000 1 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
fix ins2 all pour 1000 2 1234 region insreg diam range ${dlo} ${dhi} dens ${dens} ${dens}
comm_modify vel yes
neighbor ${skin} bin
neigh_modify delay 0 every 1 check yes
variable oscillate equal 1.0*sin(step*0.0001)
fix 3 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji region curved_wall
fix 4 all wall/gran/region granular hertz/material 1e5 0.1 0.3 tangential mindlin NULL 1.0 0.5 damping tsuji heat area 5.0 region bottom_wall temperature v_oscillate
thermo_style custom step atoms ke pxx pyy pzz
thermo_modify lost warn
thermo 100
timestep 0.001
#dump 1 all custom 1000 ${name}.dump id type radius mass x y z temperature heatflow
#For removal later
compute 1 all property/atom radius
variable zmax atom z+c_1>0.5*${drum_height}
group delgroup dynamic all var zmax every 10000
run 100000

10
src/GRANULAR/atom_vec_sphere_temp.cpp
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@ -33,17 +33,17 @@ AtomVecSphereTemp::AtomVecSphereTemp(LAMMPS *lmp) : AtomVec(lmp)
atom->sphere_flag = 1;
atom->radius_flag = atom->rmass_flag = atom->omega_flag = atom->torque_flag = 1;
atom->temperature_flag = atom->heatflux_flag = 1;
atom->temperature_flag = atom->heatflow_flag = 1;
// strings with peratom variables to include in each AtomVec method
// strings cannot contain fields in corresponding AtomVec default strings
// order of fields in a string does not matter
// except: fields_data_atom & fields_data_vel must match data file
fields_grow = {"radius", "rmass", "omega", "torque", "temperature", "heatflux"};
fields_grow = {"radius", "rmass", "omega", "torque", "temperature", "heatflow"};
fields_copy = {"radius", "rmass", "omega", "temperature"};
fields_comm_vel = {"omega", "temperature"};
fields_reverse = {"torque", "heatflux"};
fields_reverse = {"torque", "heatflow"};
fields_border = {"radius", "rmass", "temperature"};
fields_border_vel = {"radius", "rmass", "omega", "temperature"};
fields_exchange = {"radius", "rmass", "omega", "temperature"};
@ -107,7 +107,7 @@ void AtomVecSphereTemp::grow_pointers()
rmass = atom->rmass;
omega = atom->omega;
temperature = atom->temperature;
heatflux = atom->heatflux;
heatflow = atom->heatflow;
}
/* ----------------------------------------------------------------------
@ -117,7 +117,7 @@ void AtomVecSphereTemp::grow_pointers()
void AtomVecSphereTemp::force_clear(int n, size_t nbytes)
{
memset(&heatflux[n], 0, nbytes);
memset(&heatflow[n], 0, nbytes);
}
/* ----------------------------------------------------------------------

2
src/GRANULAR/atom_vec_sphere_temp.h
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@ -40,7 +40,7 @@ class AtomVecSphereTemp : public AtomVec {
private:
double *radius, *rmass;
double **omega;
double *temperature, *heatflux;
double *temperature, *heatflow;
int radvary;
double radius_one, rmass_one;

4
src/GRANULAR/contact.cpp
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@ -438,8 +438,7 @@ void ContactModel::calculate_forces()
scale3(-1, torquesi);
if (contact_type == PAIR) copy3(torquesi, torquesj);
if (!classic_model) {
if (contact_type == PAIR) {
if (!classic_model && contact_type == PAIR) {
dist_to_contact = radi - 0.5 * delta;
scale3(dist_to_contact, torquesi);
dist_to_contact = radj - 0.5 * delta;
@ -448,7 +447,6 @@ void ContactModel::calculate_forces()
dist_to_contact = radi;
scale3(dist_to_contact, torquesi);
}
}
double torroll[3];
if (rolling_defined) {

2
src/GRANULAR/contact_heat_models.cpp
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@ -59,5 +59,5 @@ void HeatArea::coeffs_to_local()
double HeatArea::calculate_heat()
{
return conductivity * contact->area * (contact->Ti - contact->Tj);
return conductivity * contact->area * (contact->Tj - contact->Ti);
}

10
src/GRANULAR/fix_temp_integrate.cpp
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@ -77,8 +77,8 @@ void FixTempIntegrate::init()
if (!atom->temperature_flag)
error->all(FLERR,"Fix temp/integrate requires atom style with temperature property");
if (!atom->heatflux_flag)
error->all(FLERR,"Fix temp/integrate requires atom style with heatflux property");
if (!atom->heatflow_flag)
error->all(FLERR,"Fix temp/integrate requires atom style with heatflow property");
}
/* ---------------------------------------------------------------------- */
@ -88,7 +88,7 @@ void FixTempIntegrate::final_integrate()
// update temperature of atoms in group
double *temperature = atom->temperature;
double *heatflux = atom->heatflux;
double *heatflow = atom->heatflow;
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
@ -99,12 +99,12 @@ void FixTempIntegrate::final_integrate()
if (rmass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
temperature[i] += dt * heatflux[i] / (calc_cp(i) * rmass[i]);
temperature[i] += dt * heatflow[i] / (calc_cp(i) * rmass[i]);
}
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
temperature[i] += dt * heatflux[i] / (calc_cp(i) * mass[type[i]]);
temperature[i] += dt * heatflow[i] / (calc_cp(i) * mass[type[i]]);
}
}
}

43
src/GRANULAR/fix_wall_gran.cpp
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@ -125,7 +125,6 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR, "Illegal fix wall/gran command, must specify "
"twisting model after twisting keyword");
model->init_model(std::string(arg[iarg++]), TWISTING);
iarg += 1;
iarg = model->twisting_model->parse_coeffs(arg, iarg, narg);
} else if (strcmp(arg[iarg], "heat") == 0) {
iarg++;
@ -133,7 +132,6 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR, "Illegal fix wall/gran command, must specify "
"heat model after heat keyword");
model->init_model(std::string(arg[iarg++]), HEAT);
iarg += 1;
iarg = model->heat_model->parse_coeffs(arg, iarg, narg);
heat_flag = 1;
} else if (strcmp(arg[iarg], "xplane") == 0 ||
@ -211,20 +209,8 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
wallstyle = REGION;
idregion = utils::strdup(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"temperature") == 0) {
if (narg < iarg+2) error->all(FLERR,"Illegal fix wall/gran command");
if (utils::strmatch(arg[iarg+1], "^v_")) {
tstr = utils::strdup(arg[3] + 2);
} else {
Twall = utils::numeric(FLERR,arg[iarg+1],false,lmp);
}
Twall_defined = 1;
iarg += 2;
} else wallstyle = NOSTYLE;
if (heat_flag != Twall_defined)
error->all(FLERR, "To model conduction, must define both heat model and wall temperature");
// optional args
wiggle = 0;
@ -256,9 +242,21 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
size_peratom_cols = 8;
peratom_freq = 1;
iarg += 1;
} else if (strcmp(arg[iarg],"temperature") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/gran command");
if (utils::strmatch(arg[iarg+1], "^v_")) {
tstr = utils::strdup(arg[iarg+1] + 2);
} else {
Twall = utils::numeric(FLERR,arg[iarg+1],false,lmp);
}
Twall_defined = 1;
iarg += 2;
} else error->all(FLERR,"Illegal fix wall/gran command");
}
if (heat_flag != Twall_defined)
error->all(FLERR, "To model conduction, must define both heat model and wall temperature");
if (wallstyle == NOSTYLE)
error->all(FLERR,"No wall style defined");
if (wallstyle == XPLANE && domain->xperiodic)
@ -360,8 +358,8 @@ void FixWallGran::init()
if (heat_flag) {
if (!atom->temperature_flag)
error->all(FLERR,"Heat conduction in fix wall/gran requires atom style with temperature property");
if (!atom->heatflux_flag)
error->all(FLERR,"Heat conduction in fix wall/gran requires atom style with heatflux property");
if (!atom->heatflow_flag)
error->all(FLERR,"Heat conduction in fix wall/gran requires atom style with heatflow property");
}
// check for FixRigid so can extract rigid body masses
@ -408,7 +406,7 @@ void FixWallGran::post_force(int /*vflag*/)
{
int i,j;
double dx,dy,dz,del1,del2,delxy,delr,rwall,meff;
double *forces, *torquesi, dq;
double *forces, *torquesi;
double vwall[3];
double w0[3] = {0.0};
bool touchflag = false;
@ -471,11 +469,7 @@ void FixWallGran::post_force(int /*vflag*/)
double **torque = atom->torque;
double *radius = atom->radius;
double *rmass = atom->rmass;
double *temperature, *heatflux;
if (heat_flag) {
temperature = atom->temperature;
heatflux = atom->heatflux;
}
double *temperature, *heatflow;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -490,6 +484,8 @@ void FixWallGran::post_force(int /*vflag*/)
model->vj = vwall;
model->omegaj = w0;
if (heat_flag) {
temperature = atom->temperature;
heatflow = atom->heatflow;
if (tstr)
Twall = input->variable->compute_equal(tvar);
model->Tj = Twall;
@ -574,13 +570,12 @@ void FixWallGran::post_force(int /*vflag*/)
forces = model->forces;
torquesi = model->torquesi;
if (heat_flag) dq = model->dq;
// apply forces & torques
add3(f[i], forces, f[i]);
add3(torque[i], torquesi, torque[i]);
if (heat_flag) heatflux[i] += dq;
if (heat_flag) heatflow[i] += model->dq;
// store contact info
if (peratom_flag) {

21
src/GRANULAR/fix_wall_gran_region.cpp
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@ -22,11 +22,13 @@
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "input.h"
#include "memory.h"
#include "neighbor.h"
#include "math_extra.h"
#include "region.h"
#include "update.h"
#include "variable.h"
#include <cstring>
@ -124,7 +126,7 @@ void FixWallGranRegion::post_force(int /*vflag*/)
{
int i, m, nc, iwall;
double dx, dy, dz, meff;
double *forces, *torquesi, dq;
double *forces, *torquesi;
double vwall[3];
double w0[3] = {0.0};
bool touchflag = false;
@ -167,11 +169,7 @@ void FixWallGranRegion::post_force(int /*vflag*/)
double **torque = atom->torque;
double *radius = atom->radius;
double *rmass = atom->rmass;
double *temperature, *heatflux;
if (heat_flag) {
temperature = atom->temperature;
heatflux = atom->heatflux;
}
double *temperature, *heatflow;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -188,7 +186,13 @@ void FixWallGranRegion::post_force(int /*vflag*/)
// Define constant wall properties (atom j)
model->radj = 0.0;
model->omegaj = w0;
if (heat_flag) model->Tj = Twall;
if (heat_flag) {
temperature = atom->temperature;
heatflow = atom->heatflow;
if (tstr)
Twall = input->variable->compute_equal(tvar);
model->Tj = Twall;
}
for (i = 0; i < nlocal; i++) {
if (! mask[i] & groupbit) continue;
@ -269,13 +273,12 @@ void FixWallGranRegion::post_force(int /*vflag*/)
forces = model->forces;
torquesi = model->torquesi;
if (heat_flag) dq = model->dq;
// apply forces & torques
add3(f[i], forces, f[i]);
add3(torque[i], torquesi, torque[i]);
if (heat_flag) heatflux[i] += dq;
if (heat_flag) heatflow[i] += model->dq;
// store contact info
if (peratom_flag) {

12
src/GRANULAR/pair_granular.cpp
View File

@ -161,9 +161,9 @@ void PairGranular::compute(int eflag, int vflag)
int *mask = atom->mask;
int nlocal = atom->nlocal;
double *special_lj = force->special_lj;
double *heatflux, *temperature;
double *heatflow, *temperature;
if (heat_flag) {
heatflux = atom->heatflux;
heatflow = atom->heatflow;
temperature = atom->temperature;
}
@ -265,13 +265,13 @@ void PairGranular::compute(int eflag, int vflag)
scale3(factor_lj, torquesi);
add3(torque[i], torquesi, torque[i]);
if (heat_flag) heatflux[i] += dq;
if (heat_flag) heatflow[i] += dq;
if (force->newton_pair || j < nlocal) {
sub3(f[j], forces, f[j]);
scale3(factor_lj, torquesj);
add3(torque[j], torquesj, torque[j]);
if (heat_flag) heatflux[j] -= dq;
if (heat_flag) heatflow[j] -= dq;
}
if (evflag) {
@ -446,8 +446,8 @@ void PairGranular::init_style()
if (heat_flag) {
if (!atom->temperature_flag)
error->all(FLERR,"Heat conduction in pair granular requires atom style with temperature property");
if (!atom->heatflux_flag)
error->all(FLERR,"Heat conduction in pair granular requires atom style with heatflux property");
if (!atom->heatflow_flag)
error->all(FLERR,"Heat conduction in pair granular requires atom style with heatflow property");
}
// allocate history and initialize models

14
src/atom.cpp
View File

@ -124,7 +124,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
ellipsoid = line = tri = body = nullptr;
quat = nullptr;
temperature = nullptr;
heatflux = nullptr;
heatflow = nullptr;
// molecular systems
@ -413,7 +413,7 @@ void Atom::peratom_create()
add_peratom("body",&body,INT,0);
add_peratom("temperature",&temperature,DOUBLE,0);
add_peratom("heatflux",&heatflux,DOUBLE,0);
add_peratom("heatflow",&heatflow,DOUBLE,0);
// BPM package
@ -617,7 +617,7 @@ void Atom::set_atomflag_defaults()
molecule_flag = molindex_flag = molatom_flag = 0;
q_flag = mu_flag = 0;
rmass_flag = radius_flag = omega_flag = torque_flag = angmom_flag = 0;
temperature_flag = heatflux_flag = 0;
temperature_flag = heatflow_flag = 0;
vfrac_flag = spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
cs_flag = csforce_flag = vforce_flag = ervelforce_flag = etag_flag = 0;
rho_flag = esph_flag = cv_flag = vest_flag = 0;
@ -2612,10 +2612,10 @@ length of the data area, and a short description.
- double
- 1
- temperature of the particles
* - heatflux
* - heatflow
- double
- 1
- heatflux of the particles
- heatflow of the particles
* - i_name
- int
- 1
@ -2673,7 +2673,7 @@ void *Atom::extract(const char *name)
if (strcmp(name,"body") == 0) return (void *) body;
if (strcmp(name,"quat") == 0) return (void *) quat;
if (strcmp(name,"temperature") == 0) return (void *) temperature;
if (strcmp(name,"heatflux") == 0) return (void *) heatflux;
if (strcmp(name,"heatflow") == 0) return (void *) heatflow;
if (strcmp(name,"vfrac") == 0) return (void *) vfrac;
if (strcmp(name,"s0") == 0) return (void *) s0;
@ -2798,7 +2798,7 @@ int Atom::extract_datatype(const char *name)
if (strcmp(name,"body") == 0) return LAMMPS_INT;
if (strcmp(name,"quat") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"temperature") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"heatflux") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"heatflow") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"vfrac") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE;

4
src/atom.h
View File

@ -80,7 +80,7 @@ class Atom : protected Pointers {
double **omega, **angmom, **torque;
int *ellipsoid, *line, *tri, *body;
double **quat;
double *temperature, *heatflux;
double *temperature, *heatflow;
// molecular systems
@ -183,7 +183,7 @@ class Atom : protected Pointers {
int molecule_flag, molindex_flag, molatom_flag;
int q_flag, mu_flag;
int rmass_flag, radius_flag, omega_flag, torque_flag, angmom_flag, quat_flag;
int temperature_flag, heatflux_flag;
int temperature_flag, heatflow_flag;
int vfrac_flag, spin_flag, eradius_flag, ervel_flag, erforce_flag;
int cs_flag, csforce_flag, vforce_flag, ervelforce_flag, etag_flag;
int rho_flag, esph_flag, cv_flag, vest_flag;

22
src/dump_custom.cpp
View File

@ -41,7 +41,7 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,HEATFLUX,TEMPERATURE,
Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,heatflow,TEMPERATURE,
OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
TQX,TQY,TQZ,
COMPUTE,FIX,VARIABLE,IVEC,DVEC,IARRAY,DARRAY};
@ -930,11 +930,11 @@ int DumpCustom::count()
for (i = 0; i < nlocal; i++) dchoose[i] = 2.0*radius[i];
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == HEATFLUX) {
if (!atom->heatflux_flag)
} else if (thresh_array[ithresh] == heatflow) {
if (!atom->heatflow_flag)
error->all(FLERR,
"Threshold for an atom property that isn't allocated");
ptr = atom->heatflux;
ptr = atom->heatflow;
nstride = 1;
} else if (thresh_array[ithresh] == TEMPERATURE) {
if (!atom->temperature_flag)
@ -1392,10 +1392,10 @@ int DumpCustom::parse_fields(int narg, char **arg)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[iarg] = &DumpCustom::pack_diameter;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"heatflux") == 0) {
if (!atom->heatflux_flag)
} else if (strcmp(arg[iarg],"heatflow") == 0) {
if (!atom->heatflow_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[iarg] = &DumpCustom::pack_heatflux;
pack_choice[iarg] = &DumpCustom::pack_heatflow;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"temperature") == 0) {
if (!atom->temperature_flag)
@ -1867,7 +1867,7 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[1],"radius") == 0) thresh_array[nthresh] = RADIUS;
else if (strcmp(arg[1],"diameter") == 0) thresh_array[nthresh] = DIAMETER;
else if (strcmp(arg[1],"heatflux") == 0) thresh_array[nthresh] = HEATFLUX;
else if (strcmp(arg[1],"heatflow") == 0) thresh_array[nthresh] = heatflow;
else if (strcmp(arg[1],"temperature") == 0) thresh_array[nthresh] = TEMPERATURE;
else if (strcmp(arg[1],"omegax") == 0) thresh_array[nthresh] = OMEGAX;
else if (strcmp(arg[1],"omegay") == 0) thresh_array[nthresh] = OMEGAY;
@ -2783,12 +2783,12 @@ void DumpCustom::pack_diameter(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_heatflux(int n)
void DumpCustom::pack_heatflow(int n)
{
double *heatflux = atom->heatflux;
double *heatflow = atom->heatflow;
for (int i = 0; i < nchoose; i++) {
buf[n] = heatflux[clist[i]];
buf[n] = heatflow[clist[i]];
n += size_one;
}
}

2
src/dump_custom.h
View File

@ -193,7 +193,7 @@ class DumpCustom : public Dump {
void pack_mu(int);
void pack_radius(int);
void pack_diameter(int);
void pack_heatflux(int);
void pack_heatflow(int);
void pack_temperature(int);
void pack_omegax(int);