public double erot(int isp, double temp_thermal, RanPark erandom)
{
double eng, a, erm, b;
if (sparta.collide == null || sparta.collide.rotstyle == (int)Enum2.NONE)
{
return(0.0);
}
if (species[isp].rotdof < 2)
{
return(0.0);
}
if (species[isp].rotdof == 2)
{
eng = -Math.Log(erandom.uniform()) * sparta.update.boltz * temp_thermal;
}
else
{
a = 0.5 * sparta.particle.species[isp].rotdof - 1.0;
while (true)
{
// energy cut-off at 10 kT
erm = 10.0 * erandom.uniform();
b = Math.Pow(erm / a, a) * Math.Exp(a - erm);
if (b > erandom.uniform())
{
break;
}
}
eng = erm * sparta.update.boltz * temp_thermal;
}
return(eng);
}
public Collide(SPARTA sparta, int narg, string[] arg)
{
this.sparta = sparta;
int n = arg[0].Length + 1;
style = string.Copy(arg[0]);
n = arg[1].Length + 1;
mixID = string.Copy(arg[1]);
random = new RanPark(sparta.update.ranmaster.uniform());
double seed = sparta.update.ranmaster.uniform();
random.reset(seed, sparta.comm.me, 100);
ngroups = 0;
npmax = 0;
plist = null;
nglocal = nglocalmax = 0;
ngroup = null;
maxgroup = null;
glist = null;
gpair = null;
maxdelete = 0;
dellist = null;
vre_first = 1;
vre_start = 1;
vre_every = 0;
remainflag = 1;
vremax = null;
vremax_initial = null;
remain = null;
rotstyle = (int)Enum1.SMOOTH;
vibstyle = (int)Enum1.NONE;
nearcp = 0;
nearlimit = 10;
recomb_ijflag = null;
ambiflag = 0;
maxelectron = 0;
elist = null;
}
public double evib(int isp, double temp_thermal, RanPark erandom)
{
double eng, a, erm, b;
int vibstyle = (int)Enum2.NONE;
if (sparta.collide != null)
{
vibstyle = sparta.collide.vibstyle;
}
if (vibstyle == (int)Enum2.NONE || species[isp].vibdof < 2)
{
return(0.0);
}
eng = 0.0;
if (vibstyle == (int)Enum2.DISCRETE && species[isp].vibdof == 2)
{
int ivib = Convert.ToInt32(-Math.Log(erandom.uniform()) * temp_thermal /
sparta.particle.species[isp].vibtemp);
eng = ivib * sparta.update.boltz * sparta.particle.species[isp].vibtemp;
}
else if (vibstyle == (int)Enum2.SMOOTH || species[isp].vibdof >= 2)
{
if (species[isp].vibdof == 2)
{
eng = -Math.Log(erandom.uniform()) * sparta.update.boltz * temp_thermal;
}
else if (species[isp].vibdof > 2)
{
a = 0.5 * sparta.particle.species[isp].vibdof - 1;
while (true)
{
// energy cut-off at 10 kT
erm = 10.0 * erandom.uniform();
b = Math.Pow(erm / a, a) * Math.Exp(a - erm);
if (b > erandom.uniform())
{
break;
}
}
eng = erm * sparta.update.boltz * temp_thermal;
}
}
return(eng);
}
public int copy, copymode; // 1 if copy of class (prevents deallocation of
// base class when child copy is destroyed)
// methods
public void init()
{
for (int i = 0; i < nmixture; i++)
{
mixture[i].init();
}
// RNG for particle weighting
if (wrandom == null)
{
wrandom = new RanPark(sparta.update.ranmaster.uniform());
double seed = sparta.update.ranmaster.uniform();
wrandom.reset(seed, me, 100);
}
// if first run after reading a restart file,
// delete any custom particle attributes that have not been re-defined
// use nactive since remove_custom() may alter ncustom
if (custom_restart_flag != null)
{
int nactive = ncustom;
for (int i = 0; i < nactive; i++)
{
if (custom_restart_flag[i] == 0)
{
remove_custom(i);
}
}
//delete[] custom_restart_flag;
custom_restart_flag = null;
}
// reallocate cellcount and first lists as needed
// NOTE: when grid becomes dynamic, will need to do this in sort()
//if (maxgrid < sparta.grid.nlocal) {
// maxgrid = sparta.grid.nlocal;
// memory.destroy(cellcount);
//memory.destroy(first);
//memory.create(first,maxgrid,"particle:first");
//memory.create(cellcount,maxgrid,"particle:cellcount");
// }
}
