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python-RAT/ratapi/examples/languages/custom_bilayer.cpp at main · RascalSoftware/python-RAT · GitHub
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python-RAT
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examples
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languages
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custom_bilayer.cpp
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python-RAT
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examples
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languages
/
custom_bilayer.cpp
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//
custom_bilayer.cpp
#
include
<
vector
>
#
if
defined(_WIN32) || defined(_WIN64)
#
define
LIB_EXPORT
__declspec
(dllexport)
#
else
#
define
LIB_EXPORT
#
endif
//
We user extern "C" decorator to avoid name mangling
extern
"
C
"
{
LIB_EXPORT
void
custom_bilayer
(std::vector<
double
>& params, std::vector<
double
>& bulkIn, std::vector<
double
>& bulkOut,
int
contrast, std::vector<
double
>& output,
double
* outputSize,
double
* rough)
{
//
Note - The first contrast number is 1 (not 0) so be careful if you use
//
this variable for array indexing.
double
subRough = params[
0
];
double
oxideThick = params[
1
];
double
oxideHydration = params[
2
];
double
lipidAPM = params[
3
];
double
headHydration = params[
4
];
double
bilayerHydration = params[
5
];
double
bilayerRough = params[
6
];
double
waterThick = params[
7
];
//
We have a constant SLD for the oxide
double
oxideSLD =
3.41e-6
;
//
Now make the lipid layers
//
Use known lipid volume and compositions
//
to make the layers
//
define all the neutron b's
double
bc =
0.6646e-4
;
//
Carbon
double
bo =
0.5843e-4
;
//
Oxygen
double
bh = -
0.3739e-4
;
//
Hydrogen
double
bp =
0.513e-4
;
//
Phosphorus
double
bn =
0.936e-4
;
//
Nitrogen
double
bd =
0.6671e-4
;
//
Deuterium
//
Now make the lipid groups
double
COO
= (
4
*bo) + (
2
*bc);
double
GLYC
= (
3
*bc) + (
5
*bh);
double
CH3
= (
2
*bc) + (
6
*bh);
double
PO4
= (
1
*bp) + (
4
*bo);
double
CH2
= (
1
*bc) + (
2
*bh);
double
CHOL
= (
5
*bc) + (
12
*bh) + (
1
*bn);
//
Group these into heads and tails:
double
Head =
CHOL
+
PO4
+
GLYC
+
COO
;
double
Tails = (
34
*
CH2
) + (
2
*
CH3
);
//
We need volumes for each.
//
Use literature values:
double
vHead =
319
;
double
vTail =
782
;
//
we use the volumes to calculate the SLDs
double
SLDhead = Head / vHead;
double
SLDtail = Tails / vTail;
//
We calculate the layer thickness from
//
the volumes and the APM
double
headThick = vHead / lipidAPM;
double
tailThick = vTail / lipidAPM;
//
Manually deal with hydration for layers in
//
this example.
double
oxSLD = (oxideHydration * bulkOut[contrast-
1
]) + ((
1
- oxideHydration) * oxideSLD);
double
headSLD = (headHydration * bulkOut[contrast-
1
]) + ((
1
- headHydration) * SLDhead);
double
tailSLD = (bilayerHydration * bulkOut[contrast-
1
]) + ((
1
- bilayerHydration) * SLDtail);
//
Make the layers
//
oxide...
output.
push_back
(oxideThick);
output.
push_back
(oxSLD);
output.
push_back
(subRough);
//
Water...
output.
push_back
(waterThick);
output.
push_back
(bulkOut[contrast-
1
]);
output.
push_back
(bilayerRough);
//
Heads...
output.
push_back
(headThick);
output.
push_back
(headSLD);
output.
push_back
(bilayerRough);
//
Tails...
output.
push_back
(tailThick);
output.
push_back
(tailSLD);
output.
push_back
(bilayerRough);
//
Tails...
output.
push_back
(tailThick);
output.
push_back
(tailSLD);
output.
push_back
(bilayerRough);
//
Heads...
output.
push_back
(headThick);
output.
push_back
(headSLD);
output.
push_back
(bilayerRough);
*rough = subRough;
outputSize[
0
] =
6
;
//
row - Necessary to output how many layers in stack
outputSize[
1
] =
3
;
//
col - Should be different depending on calculation
}
}
//
extern "C"
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