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Solvation models

Files

file  NonlinearPCM.h
 
file  PCM_internal.h
 

Namespaces

 NonlinearPCMeval
 Helper classes for NonlinearPCM.
 
 ShapeFunction
 Original shape function from [22], [14] and [11].
 
 ShapeFunctionCANDLE
 Shape function in CANDLE [29].
 
 ShapeFunctionSGA13
 Shape function for [32].
 
 ShapeFunctionSoftSphere
 Shape function for the soft-sphere model [7].
 
 ShapeFunctionSCCS
 Shape function for SCCS models [1].
 

Classes

class  LinearPCM
 Linear solvation models: shared electrostatics implementation. More...
 
class  NonlinearPCM
 Nonlinear solvation models: shared electrostatic part implementation. More...
 
class  PCM
 Base class for all PCMs. More...
 
class  SaLSA
 Nonlocal SaLSA [34] solvation model implementation (electrostatic part) More...
 

Macros

#define FLUID_DUMP(object, suffix)
 Convenient macro for dumping scalar fields in dumpDensities() or dumpDebug() More...
 

Typedefs

typedef ScalarFieldMultiplet
< ScalarFieldData, 5 > 
ScalarFieldMuEps
 ion chemical potentials and effective local electric field
 

Detailed Description

Macro Definition Documentation

#define FLUID_DUMP (   object,
  suffix 
)
Value:
filename = filenamePattern; \
filename.replace(filename.find("%s"), 2, suffix); \
logPrintf("Dumping '%s'... ", filename.c_str()); logFlush(); \
if(mpiWorld->isHead()) saveRawBinary(object, filename.c_str()); \
logPrintf("done.\n"); logFlush();
MPIUtil * mpiWorld
MPI across all processes.
bool isHead() const
whether this is the root process (makes code more readable)
Definition: MPIUtil.h:49
#define logPrintf(...)
printf() for log files
Definition: Util.h:131
void saveRawBinary(const Tptr &X, FILE *fp)
Save the data in raw binary format to stream.
Definition: ScalarFieldIO.h:35
#define logFlush()
fflush() for log files
Definition: Util.h:132

Convenient macro for dumping scalar fields in dumpDensities() or dumpDebug()