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ProSHADE
0.7.6.6 (JUL 2022)
Protein Shape Detection
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Go to the documentation of this file.
23 #include <pybind11/pybind11.h>
24 #include <pybind11/stl.h>
25 #include <pybind11/numpy.h>
28 void add_mapManipNamespace ( pybind11::module& pyProSHADE )
30 pyProSHADE.def (
"findMAPCOMValues",
34 proshade_double xMapCOM = 0.0, yMapCOM = 0.0, zMapCOM = 0.0;
36 &xMapCOM, &yMapCOM, &zMapCOM,
43 proshade_double* npVals =
new proshade_double[3];
52 pybind11::capsule pyCapsuleMapCOM ( npVals, [](
void *f ) { proshade_double* foo =
reinterpret_cast< proshade_double*
> ( f );
delete foo; } );
55 pybind11::array_t < proshade_double > retArr = pybind11::array_t< proshade_double > ( {
static_cast<int> ( 3 ) },
56 {
sizeof(proshade_double) },
62 },
"This function takes the proshade map object and procceds to compute the Centre of Mass of this object in Angstroms in real space.", pybind11::arg (
"dataObj" ), pybind11::arg (
"settings" ) );
proshade_signed zFrom
This is the starting index along the z axis.
This class contains all inputed and derived data for a single structure.
bool removeNegativeDensity
Should the negative density be removed from input files?
proshade_single zDimSize
This is the size of the map cell z dimension in Angstroms.
proshade_signed zTo
This is the final index along the z axis.
proshade_signed xTo
This is the final index along the x axis.
proshade_signed yTo
This is the final index along the y axis.
proshade_single xDimSize
This is the size of the map cell x dimension in Angstroms.
proshade_double * internalMap
The internal map data representation, which may be amended as the run progresses.
proshade_signed xFrom
This is the starting index along the x axis.
This class stores all the settings and is passed to the executive classes instead of a multitude of p...
void findMAPCOMValues(proshade_double *map, proshade_double *xCom, proshade_double *yCom, proshade_double *zCom, proshade_single xAngs, proshade_single yAngs, proshade_single zAngs, proshade_signed xFrom, proshade_signed xTo, proshade_signed yFrom, proshade_signed yTo, proshade_signed zFrom, proshade_signed zTo, bool removeNegDens)
This function finds the Centre of Mass for a map.
void checkMemoryAllocation(chVar checkVar, std::string fileP, unsigned int lineP, std::string funcP, std::string infoP="This error may occurs when ProSHADE requests memory to be\n : allocated to it and this operation fails. This could\n : happen when not enough memory is available, either due to\n : other processes using a lot of memory, or when the machine\n : does not have sufficient memory available. Re-run to see\n : if this problem persists.")
Checks if memory was allocated properly.
proshade_signed yFrom
This is the starting index along the y axis.
proshade_single yDimSize
This is the size of the map cell y dimension in Angstroms.