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Inconsistency of MW/iMW precisions in CEPTR #560

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Inconsistency of MW/iMW precisions in CEPTR #560

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1644dcc
Increase write precision of molecular weights in ceptr
EnnaDelfen Feb 14, 2025
b360445
Update IonizedAir mechanism with new ceptr precision for MW
EnnaDelfen Feb 14, 2025
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162 changes: 81 additions & 81 deletions Mechanisms/IonizedAir/mechanism.H
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Original file line number Diff line number Diff line change
Expand Up @@ -99,19 +99,19 @@ const amrex::Real h_global_imw[5] = {
// molecular weights
#ifdef AMREX_USE_GPU
AMREX_GPU_CONSTANT const amrex::Real global_mw[5] = {
31.998000, // O2
28.014000, // N2
0.000549, // E
15.999549, // On
31.998549, // O2n
31.9980000000000011, // O2
28.0139999999999993, // N2
0.0005485799088728, // E
15.9995485799088737, // On
31.9985485799088742, // O2n
};
#endif
const amrex::Real h_global_mw[5] = {
31.998000, // O2
28.014000, // N2
0.000549, // E
15.999549, // On
31.998549, // O2n
31.9980000000000011, // O2
28.0139999999999993, // N2
0.0005485799088728, // E
15.9995485799088737, // On
31.9985485799088742, // O2n
};

// inverse molecular weights
Expand Down Expand Up @@ -139,11 +139,11 @@ imw(const int n)
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void
get_mw(amrex::Real* mw_new)
{
mw_new[0] = 31.998000; // O2
mw_new[1] = 28.014000; // N2
mw_new[2] = 0.000549; // E
mw_new[3] = 15.999549; // On
mw_new[4] = 31.998549; // O2n
mw_new[0] = 31.9980000000000011; // O2
mw_new[1] = 28.0139999999999993; // N2
mw_new[2] = 0.0005485799088728; // E
mw_new[3] = 15.9995485799088737; // On
mw_new[4] = 31.9985485799088742; // O2n
}

// molecular weight
Expand Down Expand Up @@ -944,11 +944,11 @@ CKSBMS(
YOW += y[i] * imw(i);
}
// Now compute y to x conversion
x[0] = y[0] / (31.998000 * YOW);
x[1] = y[1] / (28.014000 * YOW);
x[2] = y[2] / (0.000549 * YOW);
x[3] = y[3] / (15.999549 * YOW);
x[4] = y[4] / (31.998549 * YOW);
x[0] = y[0] / (31.9980000000000011 * YOW);
x[1] = y[1] / (28.0139999999999993 * YOW);
x[2] = y[2] / (0.0005485799088728 * YOW);
x[3] = y[3] / (15.9995485799088737 * YOW);
x[4] = y[4] / (31.9985485799088742 * YOW);
speciesEntropy(sor, T);
// Perform computation in Eq 42 and 43
for (int i = 0; i < 5; i++) {
Expand Down Expand Up @@ -1071,11 +1071,11 @@ CKPX(
amrex::Real& P)
{
amrex::Real XW = 0; // To hold mean molecular wt
XW += x[0] * 31.998000; // O2
XW += x[1] * 28.014000; // N2
XW += x[2] * 0.000549; // E
XW += x[3] * 15.999549; // On
XW += x[4] * 31.998549; // O2n
XW += x[0] * 31.9980000000000011; // O2
XW += x[1] * 28.0139999999999993; // N2
XW += x[2] * 0.0005485799088728; // E
XW += x[3] * 15.9995485799088737; // On
XW += x[4] * 31.9985485799088742; // O2n
P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W
}

Expand Down Expand Up @@ -1106,11 +1106,11 @@ CKPC(
// See Eq 5 in CK Manual
amrex::Real W = 0;
amrex::Real sumC = 0;
W += c[0] * 31.998000; // O2
W += c[1] * 28.014000; // N2
W += c[2] * 0.000549; // E
W += c[3] * 15.999549; // On
W += c[4] * 31.998549; // O2n
W += c[0] * 31.9980000000000011; // O2
W += c[1] * 28.0139999999999993; // N2
W += c[2] * 0.0005485799088728; // E
W += c[3] * 15.9995485799088737; // On
W += c[4] * 31.9985485799088742; // O2n

for (int id = 0; id < 5; ++id) {
sumC += c[id];
Expand All @@ -1127,11 +1127,11 @@ CKRHOX(
amrex::Real& rho)
{
amrex::Real XW = 0; // To hold mean molecular wt
XW += x[0] * 31.998000; // O2
XW += x[1] * 28.014000; // N2
XW += x[2] * 0.000549; // E
XW += x[3] * 15.999549; // On
XW += x[4] * 31.998549; // O2n
XW += x[0] * 31.9980000000000011; // O2
XW += x[1] * 28.0139999999999993; // N2
XW += x[2] * 0.0005485799088728; // E
XW += x[3] * 15.9995485799088737; // On
XW += x[4] * 31.9985485799088742; // O2n
rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T)
}

Expand Down Expand Up @@ -1163,11 +1163,11 @@ CKRHOC(
// See Eq 5 in CK Manual
amrex::Real W = 0;
amrex::Real sumC = 0;
W += c[0] * 31.998000; // O2
W += c[1] * 28.014000; // N2
W += c[2] * 0.000549; // E
W += c[3] * 15.999549; // On
W += c[4] * 31.998549; // O2n
W += c[0] * 31.9980000000000011; // O2
W += c[1] * 28.0139999999999993; // N2
W += c[2] * 0.0005485799088728; // E
W += c[3] * 15.9995485799088737; // On
W += c[4] * 31.9985485799088742; // O2n

for (int id = 0; id < 5; ++id) {
sumC += c[id];
Expand Down Expand Up @@ -1201,12 +1201,12 @@ CKMMWY(const amrex::Real y[], amrex::Real& wtm)
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void
CKMMWX(const amrex::Real x[], amrex::Real& wtm)
{
amrex::Real XW = 0; // see Eq 4 in CK Manual
XW += x[0] * 31.998000; // O2
XW += x[1] * 28.014000; // N2
XW += x[2] * 0.000549; // E
XW += x[3] * 15.999549; // On
XW += x[4] * 31.998549; // O2n
amrex::Real XW = 0; // see Eq 4 in CK Manual
XW += x[0] * 31.9980000000000011; // O2
XW += x[1] * 28.0139999999999993; // N2
XW += x[2] * 0.0005485799088728; // E
XW += x[3] * 15.9995485799088737; // On
XW += x[4] * 31.9985485799088742; // O2n
wtm = XW;
}

Expand All @@ -1218,11 +1218,11 @@ CKMMWC(const amrex::Real c[], amrex::Real& wtm)
// See Eq 5 in CK Manual
amrex::Real W = 0;
amrex::Real sumC = 0;
W += c[0] * 31.998000; // O2
W += c[1] * 28.014000; // N2
W += c[2] * 0.000549; // E
W += c[3] * 15.999549; // On
W += c[4] * 31.998549; // O2n
W += c[0] * 31.9980000000000011; // O2
W += c[1] * 28.0139999999999993; // N2
W += c[2] * 0.0005485799088728; // E
W += c[3] * 15.9995485799088737; // On
W += c[4] * 31.9985485799088742; // O2n

for (int id = 0; id < 5; ++id) {
sumC += c[id];
Expand Down Expand Up @@ -1320,18 +1320,18 @@ CKXTY(const amrex::Real x[], amrex::Real y[])
{
amrex::Real XW = 0; // See Eq 4, 9 in CK Manual
// Compute mean molecular wt first
XW += x[0] * 31.998000; // O2
XW += x[1] * 28.014000; // N2
XW += x[2] * 0.000549; // E
XW += x[3] * 15.999549; // On
XW += x[4] * 31.998549; // O2n
XW += x[0] * 31.9980000000000011; // O2
XW += x[1] * 28.0139999999999993; // N2
XW += x[2] * 0.0005485799088728; // E
XW += x[3] * 15.9995485799088737; // On
XW += x[4] * 31.9985485799088742; // O2n
// Now compute conversion
amrex::Real XWinv = 1.0 / XW;
y[0] = x[0] * 31.998000 * XWinv;
y[1] = x[1] * 28.014000 * XWinv;
y[2] = x[2] * 0.000549 * XWinv;
y[3] = x[3] * 15.999549 * XWinv;
y[4] = x[4] * 31.998549 * XWinv;
y[0] = x[0] * 31.9980000000000011 * XWinv;
y[1] = x[1] * 28.0139999999999993 * XWinv;
y[2] = x[2] * 0.0005485799088728 * XWinv;
y[3] = x[3] * 15.9995485799088737 * XWinv;
y[4] = x[4] * 31.9985485799088742 * XWinv;
}

// convert x[species] (mole fracs) to c[species] (molar conc)
Expand Down Expand Up @@ -1361,11 +1361,11 @@ CKXTCR(
amrex::Real XW = 0; // See Eq 4, 11 in CK Manual
amrex::Real ROW;
// Compute mean molecular wt first
XW += x[0] * 31.998000; // O2
XW += x[1] * 28.014000; // N2
XW += x[2] * 0.000549; // E
XW += x[3] * 15.999549; // On
XW += x[4] * 31.998549; // O2n
XW += x[0] * 31.9980000000000011; // O2
XW += x[1] * 28.0139999999999993; // N2
XW += x[2] * 0.0005485799088728; // E
XW += x[3] * 15.9995485799088737; // On
XW += x[4] * 31.9985485799088742; // O2n
ROW = rho / XW;

// Compute conversion, see Eq 11
Expand Down Expand Up @@ -1398,18 +1398,18 @@ CKCTY(const amrex::Real c[], amrex::Real y[])
{
amrex::Real CW = 0; // See Eq 12 in CK Manual
// compute denominator in eq 12 first
CW += c[0] * 31.998000; // O2
CW += c[1] * 28.014000; // N2
CW += c[2] * 0.000549; // E
CW += c[3] * 15.999549; // On
CW += c[4] * 31.998549; // O2n
CW += c[0] * 31.9980000000000011; // O2
CW += c[1] * 28.0139999999999993; // N2
CW += c[2] * 0.0005485799088728; // E
CW += c[3] * 15.9995485799088737; // On
CW += c[4] * 31.9985485799088742; // O2n
// Now compute conversion
amrex::Real CWinv = 1.0 / CW;
y[0] = c[0] * 31.998000 * CWinv;
y[1] = c[1] * 28.014000 * CWinv;
y[2] = c[2] * 0.000549 * CWinv;
y[3] = c[3] * 15.999549 * CWinv;
y[4] = c[4] * 31.998549 * CWinv;
y[0] = c[0] * 31.9980000000000011 * CWinv;
y[1] = c[1] * 28.0139999999999993 * CWinv;
y[2] = c[2] * 0.0005485799088728 * CWinv;
y[3] = c[3] * 15.9995485799088737 * CWinv;
y[4] = c[4] * 31.9985485799088742 * CWinv;
}

// get specific heat at constant volume as a function
Expand Down Expand Up @@ -1688,11 +1688,11 @@ CKWXR(
amrex::Real XW = 0; // See Eq 4, 11 in CK Manual
amrex::Real ROW;
// Compute mean molecular wt first
XW += x[0] * 31.998000; // O2
XW += x[1] * 28.014000; // N2
XW += x[2] * 0.000549; // E
XW += x[3] * 15.999549; // On
XW += x[4] * 31.998549; // O2n
XW += x[0] * 31.9980000000000011; // O2
XW += x[1] * 28.0139999999999993; // N2
XW += x[2] * 0.0005485799088728; // E
XW += x[3] * 15.9995485799088737; // On
XW += x[4] * 31.9985485799088742; // O2n
// Extra 1e6 factor to take c to SI
ROW = 1e6 * rho / XW;

Expand Down
30 changes: 15 additions & 15 deletions Support/ceptr/ceptr/ck.py
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Original file line number Diff line number Diff line change
Expand Up @@ -546,7 +546,7 @@ def cksbms(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"x[{spec_idx}] = y[{spec_idx}]/({species.weight:f}*YOW); ",
f"x[{spec_idx}] = y[{spec_idx}]/({species.weight:.16f}*YOW); ",
)

# call routine
Expand Down Expand Up @@ -684,7 +684,7 @@ def ckgbms(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"x[{spec_idx}] = y[{spec_idx}]/({species.weight:f}*YOW); ",
f"x[{spec_idx}] = y[{spec_idx}]/({species.weight:.16f}*YOW); ",
)

# call routine
Expand Down Expand Up @@ -822,7 +822,7 @@ def ckabms(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"x[{spec_idx}] = y[{spec_idx}]/({species.weight:f}*YOW); ",
f"x[{spec_idx}] = y[{spec_idx}]/({species.weight:.16f}*YOW); ",
)

# call routine
Expand Down Expand Up @@ -868,7 +868,7 @@ def ckpx(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"XW += x[{spec_idx}]*{species.weight:f}; " + cw.comment(f"{species.name}"),
f"XW += x[{spec_idx}]*{species.weight:.16f}; " + cw.comment(f"{species.name}"),
)

cw.writer(
Expand Down Expand Up @@ -948,7 +948,7 @@ def ckpc(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"W += c[{spec_idx}]*{species.weight:f}; " + cw.comment(f"{species.name}"),
f"W += c[{spec_idx}]*{species.weight:.16f}; " + cw.comment(f"{species.name}"),
)

cw.writer(fstream)
Expand Down Expand Up @@ -993,7 +993,7 @@ def ckrhox(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"XW += x[{spec_idx}]*{species.weight:f}; " + cw.comment(f"{species.name}"),
f"XW += x[{spec_idx}]*{species.weight:.16f}; " + cw.comment(f"{species.name}"),
)

cw.writer(
Expand Down Expand Up @@ -1063,7 +1063,7 @@ def ckrhoc(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"W += c[{spec_idx}]*{species.weight:f}; " + cw.comment(f"{species.name}"),
f"W += c[{spec_idx}]*{species.weight:.16f}; " + cw.comment(f"{species.name}"),
)

cw.writer(fstream)
Expand Down Expand Up @@ -1144,7 +1144,7 @@ def ckmmwx(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"XW += x[{spec_idx}]*{species.weight:f}; " + cw.comment(f"{species.name}"),
f"XW += x[{spec_idx}]*{species.weight:.16f}; " + cw.comment(f"{species.name}"),
)
cw.writer(fstream, "wtm = XW;")
cw.writer(fstream)
Expand Down Expand Up @@ -1174,7 +1174,7 @@ def ckmmwc(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"W += c[{spec_idx}]*{species.weight:f}; " + cw.comment(f"{species.name}"),
f"W += c[{spec_idx}]*{species.weight:.16f}; " + cw.comment(f"{species.name}"),
)
cw.writer(fstream)
cw.writer(fstream, f"for (int id = 0; id < {n_species}; ++id) {{")
Expand Down Expand Up @@ -1374,7 +1374,7 @@ def ckxty(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"XW += x[{spec_idx}]*{species.weight:f}; " + cw.comment(f"{species.name}"),
f"XW += x[{spec_idx}]*{species.weight:.16f}; " + cw.comment(f"{species.name}"),
)

# now compute conversion
Expand All @@ -1385,7 +1385,7 @@ def ckxty(fstream, mechanism, species_info):
species = species_info.nonqssa_species[spec_idx]
cw.writer(
fstream,
f"y[{spec_idx}] = x[{spec_idx}]*{species.weight:f}*XWinv; ",
f"y[{spec_idx}] = x[{spec_idx}]*{species.weight:.16f}*XWinv; ",
)

cw.writer(fstream)
Expand Down Expand Up @@ -1457,7 +1457,7 @@ def ckxtcr(fstream, mechanism, species_info):
species = species_info.nonqssa_species[sp]
cw.writer(
fstream,
f"XW += x[{species.idx}]*{species.weight:f}; "
f"XW += x[{species.idx}]*{species.weight:.16f}; "
+ cw.comment(f"{species.name}"),
)

Expand Down Expand Up @@ -1535,7 +1535,7 @@ def ckcty(fstream, mechanism, species_info):
species = species_info.nonqssa_species[sp]
cw.writer(
fstream,
f"CW += c[{species.idx}]*{species.weight:f}; "
f"CW += c[{species.idx}]*{species.weight:.16f}; "
+ cw.comment(f"{species.name}"),
)

Expand All @@ -1546,7 +1546,7 @@ def ckcty(fstream, mechanism, species_info):
species = species_info.nonqssa_species[sp]
cw.writer(
fstream,
f"y[{species.idx}] = c[{species.idx}]*{species.weight:f}*CWinv; ",
f"y[{species.idx}] = c[{species.idx}]*{species.weight:.16f}*CWinv; ",
)

cw.writer(fstream)
Expand Down Expand Up @@ -2227,7 +2227,7 @@ def ckwxr(fstream, mechanism, species_info):
species = species_info.nonqssa_species[sp]
cw.writer(
fstream,
f"XW += x[{species.idx}]*{species.weight:f}; "
f"XW += x[{species.idx}]*{species.weight:.16f}; "
+ cw.comment(f"{species.name}"),
)

Expand Down
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