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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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14
src/atom.cpp
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@ -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;