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msmpot.h File Reference

Library interface file. More...

Go to the source code of this file.

Typedefs
typedef Msmpot_t	Msmpot
typedef enum MsmpotRetcode_t	MsmpotRetcode
	Return codes for Msmpot library calls. More...
Enumerations
enum	{   MSMPOT_INTERP_CUBIC = 0, MSMPOT_INTERP_QUINTIC, MSMPOT_INTERP_QUINTIC2, MSMPOT_INTERP_SEPTIC,   MSMPOT_INTERP_SEPTIC3, MSMPOT_INTERP_NONIC, MSMPOT_INTERP_NONIC4, MSMPOT_INTERPMAX }
enum	{   MSMPOT_SPLIT_TAYLOR2 = 0, MSMPOT_SPLIT_TAYLOR3, MSMPOT_SPLIT_TAYLOR4, MSMPOT_SPLIT_TAYLOR5,   MSMPOT_SPLIT_TAYLOR6, MSMPOT_SPLIT_TAYLOR7, MSMPOT_SPLIT_TAYLOR8, MSMPOT_SPLITMAX }
enum	MsmpotRetcode_t {   MSMPOT_SUCCESS = 0, MSMPOT_ERROR_ASSERT, MSMPOT_ERROR_MALLOC, MSMPOT_ERROR_PARAM,   MSMPOT_ERROR_SUPPORT, MSMPOT_ERROR_CUDA_DEVREQ, MSMPOT_ERROR_CUDA_MALLOC, MSMPOT_ERROR_CUDA_MEMCPY,   MSMPOT_ERROR_CUDA_KERNEL, MSMPOT_ERROR_CUDA_SUPPORT, MSMPOT_ERROR_UNKNOWN }
Functions
Msmpot *	Msmpot_create (void)
	Constructor. More...
void	Msmpot_destroy (Msmpot *)
	Destructor. More...
int	Msmpot_compute (Msmpot *pm, float *epotmap, int mx, int my, int mz, float lx, float ly, float lz, float x0, float y0, float z0, float vx, float vy, float vz, const float *atom, int natoms)
	Calculate the electrostatic potential map for the provided array of charged atoms. The result is stored in epotmap. Returns MSMPOT_SUCCESS for success or nonzero error code indicating failure. More...
int	Msmpot_compute_exact (Msmpot *pm, float *epotmap, int mx, int my, int mz, float lx, float ly, float lz, float x0, float y0, float z0, float vx, float vy, float vz, const float *atom, int natoms)
	Calculate the exact electrostatic potential map for the provided array of charged atoms. The result is stored in epotmap. Returns MSMPOT_SUCCESS for success or nonzero error code indicating failure. More...
int	Msmpot_use_cuda (Msmpot *, const int *devlist, int listlen, int cuda_optional)
const char *	Msmpot_error_string (int retcode)
int	Msmpot_configure (Msmpot *, int interp, int split, float cutoff, float hmin, int nlevels, float density, float binfill, float errtol, int usecuda)

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Detailed Description

Library interface file.

Author:

David J. Hardy

Date:

December 2009

Definition in file msmpot.h.

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Typedef Documentation

typedef struct Msmpot_t Msmpot

Private MSM data structure Definition at line 33 of file msmpot.h.

typedef enum MsmpotRetcode_t MsmpotRetcode

Return codes for Msmpot library calls. Zero is success, nonzero is failure.

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Enumeration Type Documentation

anonymous enum

Enumeration values: MSMPOT_INTERP_CUBIC  MSMPOT_INTERP_QUINTIC  MSMPOT_INTERP_QUINTIC2  MSMPOT_INTERP_SEPTIC  MSMPOT_INTERP_SEPTIC3  MSMPOT_INTERP_NONIC  MSMPOT_INTERP_NONIC4  MSMPOT_INTERPMAX  Definition at line 238 of file msmpot.h.

anonymous enum

Enumeration values: MSMPOT_SPLIT_TAYLOR2  MSMPOT_SPLIT_TAYLOR3  MSMPOT_SPLIT_TAYLOR4  MSMPOT_SPLIT_TAYLOR5  MSMPOT_SPLIT_TAYLOR6  MSMPOT_SPLIT_TAYLOR7  MSMPOT_SPLIT_TAYLOR8  MSMPOT_SPLITMAX  Definition at line 252 of file msmpot.h.

enum MsmpotRetcode_t

Enumeration values: MSMPOT_SUCCESS  success MSMPOT_ERROR_ASSERT  assertion failed MSMPOT_ERROR_MALLOC  unable to allocate memory MSMPOT_ERROR_PARAM  illegal parameter MSMPOT_ERROR_SUPPORT  unsupported request MSMPOT_ERROR_CUDA_DEVREQ  request failed for CUDA device MSMPOT_ERROR_CUDA_MALLOC  uable to allocate memory on CUDA device MSMPOT_ERROR_CUDA_MEMCPY  memory copy failed between host and CUDA device MSMPOT_ERROR_CUDA_KERNEL  CUDA kernel execution failed MSMPOT_ERROR_CUDA_SUPPORT  CUDA kernel does not support request MSMPOT_ERROR_UNKNOWN  unknown error number Definition at line 268 of file msmpot.h.

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Function Documentation

int Msmpot_compute (  Msmpot *    pm, float *    epotmap, int    mx, int    my, int    mz, float    lx, float    ly, float    lz, float    x0, float    y0, float    z0, float    vx, float    vy, float    vz, const float *    atom, int    natoms )

Calculate the electrostatic potential map for the provided array of charged atoms. The result is stored in epotmap. Returns MSMPOT_SUCCESS for success or nonzero error code indicating failure. am[in,out] pm Handle to #Msmpot am[out] epotmap Buffer space for electrostatic potential map calculation, assumed to be at least length stored "flat" in row-major order, i.e., &ep[i,j,k] == ep + ((k*my+j)*mx+i) am[in] mx Number of map lattice voxels in x-direction am[in] my Number of map lattice voxels in y-direction am[in] mz Number of map lattice voxels in z-direction am[in] lx Map lattice length in x-direction, must have lx am[in] ly Map lattice length in y-direction, must have ly am[in] lz Map lattice length in z-direction, must have lz am[in] x0 Origin of map, lowest x-coordinate am[in] y0 Origin of map, lowest y-coordinate am[in] z0 Origin of map, lowest z-coordinate am[in] vx Length of periodic cell side in x-direction, must either have vx lx or set vx to indicate x-direction is non-periodic am[in] vy Length of periodic cell side in y-direction, must either have vy ly or set vy to indicate y-direction is non-periodic am[in] vz Length of periodic cell side in z-direction, must either have vz lz or set vz to indicate z-direction is non-periodic am[in] atom Array of atoms, storing 4 floats x/y/z/q for each atom giving position and charge am[in] natoms Number of atoms, must be positive The map lattice spacings are , , . The lattice voxel ep[i,j,k] (i=0,..,mx-1, etc.) is represented by rectangular coordinate: . This defines a cell-centered geometry, although the calculation is at the lower-lefthand corner of each cell. There is some setup overhead on first call. The overhead is reduced for subsequent calls if map dimensions and number of atoms remain the same and if atoms have the same bounding box. Calls to Msmpot_compute() will allocate as much additional memory as needed, held until call to Msmpot_destroy(). Definition at line 36 of file msmpot_compute.c.

int Msmpot_compute_exact (  Msmpot *    pm, float *    epotmap, int    mx, int    my, int    mz, float    lx, float    ly, float    lz, float    x0, float    y0, float    z0, float    vx, float    vy, float    vz, const float *    atom, int    natoms )

Calculate the exact electrostatic potential map for the provided array of charged atoms. The result is stored in epotmap. Returns MSMPOT_SUCCESS for success or nonzero error code indicating failure. The parameters are identical to Msmpot_compute(). am[in,out] pm Handle to #Msmpot am[out] epotmap Buffer space for electrostatic potential map calculation, assumed to be at least length stored "flat" in row-major order, i.e., &ep[i,j,k] == ep + ((k*my+j)*mx+i) am[in] mx Number of map lattice voxels in x-direction am[in] my Number of map lattice voxels in y-direction am[in] mz Number of map lattice voxels in z-direction am[in] lx Map lattice length in x-direction, must have lx am[in] ly Map lattice length in y-direction, must have ly am[in] lz Map lattice length in z-direction, must have lz am[in] x0 Origin of map, lowest x-coordinate am[in] y0 Origin of map, lowest y-coordinate am[in] z0 Origin of map, lowest z-coordinate am[in] vx Length of periodic cell side in x-direction, must either have vx lx or set vx to indicate x-direction is non-periodic am[in] vy Length of periodic cell side in y-direction, must either have vy ly or set vy to indicate y-direction is non-periodic am[in] vz Length of periodic cell side in z-direction, must either have vz lz or set vz to indicate z-direction is non-periodic am[in] atom Array of atoms, storing 4 floats x/y/z/q for each atom giving position and charge am[in] natoms Number of atoms, must be positive This is meant only for testing accuracy of calculation and not intended for production use. Referenced by VolMapCreateCoulombPotentialMSM::compute_frame.

int Msmpot_configure (  Msmpot *   , int    interp, int    split, float    cutoff, float    hmin, int    nlevels, float    density, float    binfill, float    errtol, int    usecuda )

Definition at line 75 of file msmpot_setup.c.

Msmpot* Msmpot_create (  void    )

Constructor. Definition at line 69 of file msmpot.c.

void Msmpot_destroy (  Msmpot *    )

Destructor. Definition at line 84 of file msmpot.c. Referenced by VolMapCreateCoulombPotentialMSM::compute_frame, and Msmpot_create.

const char* Msmpot_error_string (  int    retcode )

Definition at line 41 of file msmpot.c. References MSMPOT_INTERP_CUBIC, MSMPOT_INTERP_NONIC, MSMPOT_INTERP_NONIC4, MSMPOT_INTERP_QUINTIC, MSMPOT_INTERP_QUINTIC2, MSMPOT_INTERP_SEPTIC, MSMPOT_INTERP_SEPTIC3, and MSMPOT_INTERPMAX. Referenced by VolMapCreateCoulombPotentialMSM::compute_frame.

int Msmpot_use_cuda (  Msmpot *   , const int *    devlist, int    listlen, int    cuda_optional )

Definition at line 93 of file msmpot.c.

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