#include "msm_defn.h"

Functions
NL_Msm *	NL_msm_create (void)

void	NL_msm_destroy (NL_Msm *pm)

int	NL_msm_configure (NL_Msm *pm, double gridspacing, int approx, int split, int nlevels)

int	NL_msm_compute_force (NL_Msm pm, double felec, double uelec, const double atom, int natoms)

int	NL_msm_compute_force_sprec (NL_Msm pm, float felec_f, float uelec_f, const float atom_f, int natoms)

int	NL_msm_approx (const char *name)

const char *	NL_msm_approx_name (int approx)

int	NL_msm_split (const char *name)

const char *	NL_msm_split_name (int split)

Variables
static const char *	ApproxName []

static const char *	SplitName []

Function Documentation

int NL_msm_approx ( const char * name )

Helper function to determine APPROX enum constant from string name.

Definition at line 160 of file msm.c.

References ApproxName, and NELEMS.

                                     {
   int i;
   if (name) {
     for (i = 0;  i < NELEMS(ApproxName);  i++) {
       if (strcasecmp(name, ApproxName[i]) == 0) return i;
     }
   }
   return -1;
 }

const char* NL_msm_approx_name ( int approx )

Helper function returning string name for APPROX enum constant.

Definition at line 170 of file msm.c.

References ApproxName, and NELEMS.

Referenced by print_status().

                                            {
   if (approx >= 0 && approx < NELEMS(ApproxName)) {
     return ApproxName[approx];
   }
   else return NULL;
 }

int NL_msm_compute_force	(	NL_Msm *	msm,
		double *	felec,
		double *	uelec,
		const double *	atom,
		int	natoms
	)

Compute the electrostatic forces and potential energy for the array of atoms. The felec array and the location pointed to by uelec is expected to be initialized before the call. As stated, the atoms must be within the defined cell.

Parameters

pm	the MSM solver object
felec	electrostatic forces x/y/z for each atom
uelec	electrostatic potential energy
atom	positions and charge x/y/z/q for each atom
natoms	number of atoms

Definition at line 56 of file msm.c.

References NL_Msm_t::atom, NL_Msm_t::felec, NL_Msm_t::msmflags, NL_MSM_COMPUTE_LONG_RANGE, NL_msm_compute_long_range(), NL_MSM_COMPUTE_SHORT_RANGE, NL_msm_compute_short_range(), NL_MSM_COMPUTE_SPREC, NL_MSM_ERROR_PARAM, NL_Msm_t::numatoms, NL_Msm_t::report_timings, NL_Msm_t::timer, NL_Msm_t::uelec, wkf_timer_start(), wkf_timer_stop(), and wkf_timer_time().

Referenced by ComputeMsmSerialMgr::recvCoord().

       {
   int rc;
   double time_delta;
 
   if (pm->msmflags & NL_MSM_COMPUTE_SPREC) {
     return NL_MSM_ERROR_PARAM;
   }
 
   /* store buffer pointers from caller */
   pm->felec = felec;
   pm->atom = atom;
   pm->numatoms = natoms;
   pm->uelec = 0;
 
   if (pm->msmflags & NL_MSM_COMPUTE_SHORT_RANGE) {
     wkf_timer_start(pm->timer);
     rc = NL_msm_compute_short_range(pm);
     if (rc) return rc;
     wkf_timer_stop(pm->timer);
     time_delta = wkf_timer_time(pm->timer);
     if (pm->report_timings) {
       printf("MSM short-range part:  %6.3f sec\n", time_delta);
     }
   }
   if (pm->msmflags & NL_MSM_COMPUTE_LONG_RANGE) {
     wkf_timer_start(pm->timer);
     rc = NL_msm_compute_long_range(pm);
     if (rc) return rc;
     wkf_timer_stop(pm->timer);
     time_delta = wkf_timer_time(pm->timer);
     if (pm->report_timings) {
       printf("MSM long-range part:   %6.3f sec\n", time_delta);
     }
   }
   *uelec += pm->uelec;  /* add to caller's potential */
 
   return 0;
 }

int NL_msm_compute_force_sprec	(	NL_Msm *	msm,
		float *	felec,
		float *	uelec,
		const float *	atom,
		int	natoms
	)

Same as NL_msm_compute_force() except for single precision calculation. Call this only if NL_MSM_COMPUTE_SPREC flag was selected.

Parameters

pm	the MSM solver object
felec_f	electrostatic forces x/y/z for each atom
uelec_f	electrostatic potential energy
atom_f	positions and charge x/y/z/q for each atom
natoms	number of atoms

Definition at line 102 of file msm.c.

References NL_Msm_t::atom_f, NL_Msm_t::felec_f, NL_Msm_t::msmflags, NL_MSM_COMPUTE_LONG_RANGE, NL_msm_compute_long_range_sprec(), NL_MSM_COMPUTE_SHORT_RANGE, NL_msm_compute_short_range_sprec(), NL_MSM_COMPUTE_SPREC, NL_MSM_ERROR_PARAM, NL_Msm_t::numatoms, NL_Msm_t::report_timings, NL_Msm_t::timer, NL_Msm_t::uelec, wkf_timer_start(), wkf_timer_stop(), and wkf_timer_time().

       {
   int rc;
   double time_delta;
 
   if ((pm->msmflags & NL_MSM_COMPUTE_SPREC) == 0) {
     return NL_MSM_ERROR_PARAM;
   }
 
   /* store buffer pointers from caller */
   pm->felec_f = felec_f;
   pm->atom_f = atom_f;
   pm->numatoms = natoms;
   pm->uelec = 0;
 
   if (pm->msmflags & NL_MSM_COMPUTE_SHORT_RANGE) {
     wkf_timer_start(pm->timer);
     rc = NL_msm_compute_short_range_sprec(pm);
     if (rc) return rc;
     wkf_timer_stop(pm->timer);
     time_delta = wkf_timer_time(pm->timer);
     if (pm->report_timings) {
       printf("MSM short-range part:  %6.3f sec\n", time_delta);
     }
   }
   if (pm->msmflags & NL_MSM_COMPUTE_LONG_RANGE) {
     wkf_timer_start(pm->timer);
     rc = NL_msm_compute_long_range_sprec(pm);
     if (rc) return rc;
     wkf_timer_stop(pm->timer);
     time_delta = wkf_timer_time(pm->timer);
     if (pm->report_timings) {
       printf("MSM long-range part:   %6.3f sec\n", time_delta);
     }
   }
   *uelec_f += (float) pm->uelec;  /* add to caller's potential */
 
   return 0;
 }

int NL_msm_configure	(	NL_Msm *	msm,
		double	gridspacing,
		int	approx,
		int	split,
		int	nlevels
	)

Advanced configuration of MSM. The ratio of cutoff / gridspacing is generally kept between about 2.5 and 6. For atomic lengths in Angstroms, good results are demonstrated for a cutoff distance between 8 and 12 A and the default grid spacing of 2.5 A.

The optimal pairings of approx and split have been demonstrated to be:

CUBIC with TAYLOR2 (the default),
QUINTIC with TAYLOR3,
SEPTIC with TAYLOR4,
NONIC with TAYLOR5.

Use QUINTIC2, SEPTIC3, NONIC4 paired with the same splitting functions above if greater continuity is desired.

Set "nlevels" to 0 (the default) to fully adapt the number of grid levels to the system cell size.

Parameters

pm	the MSM solver object
gridspacing	grid spacing for first grid level
approx	which approximation method
split	which splitting
nlevels	number of grid levels to use

Definition at line 36 of file msm.c.

References NL_Msm_t::approx, NL_Msm_t::gridspacing, NL_MSM_APPROX_END, NL_MSM_ERROR_PARAM, NL_MSM_SPLIT_END, NL_MSM_SUCCESS, NL_Msm_t::nlevels, split(), and NL_Msm_t::split.

Referenced by ComputeMsmSerialMgr::recvCoord().

       {
   if (gridspacing > 0) pm->gridspacing = gridspacing;
   else if (gridspacing < 0) return NL_MSM_ERROR_PARAM;
   if (approx >= 0 && approx < NL_MSM_APPROX_END) pm->approx = approx;
   else return NL_MSM_ERROR_PARAM;
   if (split >= 0 && split < NL_MSM_SPLIT_END) pm->split = split;
   else return NL_MSM_ERROR_PARAM;
   if (nlevels >= 0) pm->nlevels = nlevels;
   else return NL_MSM_ERROR_PARAM;
 
   return NL_MSM_SUCCESS;
 }

NL_Msm* NL_msm_create ( void )

Allocate MSM solver.

Definition at line 6 of file msm.c.

References NL_Msm_t::approx, NL_Msm_t::binfill, DEFAULT_APPROX, DEFAULT_BINFILL, DEFAULT_DENSITY, DEFAULT_GRIDSPACING, DEFAULT_NBINSLOTS, DEFAULT_NLEVELS, DEFAULT_SPLIT, NL_Msm_t::density, NL_Msm_t::gridspacing, NL_Msm_t::nbinslots, NL_Msm_t::nlevels, NL_Msm_t::split, NL_Msm_t::timer, NL_Msm_t::timer_longrng, and wkf_timer_create().

Referenced by ComputeMsmSerialMgr::recvCoord().

                             {
   NL_Msm *pm = (NL_Msm *) calloc(1, sizeof(NL_Msm));
   if (NULL == pm) return NULL;
 
   pm->timer = wkf_timer_create();
   if (NULL == pm->timer) return NULL;
   pm->timer_longrng = wkf_timer_create();
   if (NULL == pm->timer) return NULL;
 
   /* method parameters are modified with msm_configure() */
   pm->gridspacing = DEFAULT_GRIDSPACING;
   pm->approx = DEFAULT_APPROX;
   pm->split = DEFAULT_SPLIT;
   pm->nlevels = DEFAULT_NLEVELS;
 
   pm->density = DEFAULT_DENSITY;
   pm->binfill = DEFAULT_BINFILL;
   pm->nbinslots = DEFAULT_NBINSLOTS;
   return pm;
 }

void NL_msm_destroy ( NL_Msm * )

Free MSM solver.

Definition at line 28 of file msm.c.

References NL_msm_cleanup(), NL_Msm_t::timer, NL_Msm_t::timer_longrng, and wkf_timer_destroy().

Referenced by ComputeMsmSerialMgr::~ComputeMsmSerialMgr().

                                 {
   NL_msm_cleanup(pm);
   wkf_timer_destroy(pm->timer);
   wkf_timer_destroy(pm->timer_longrng);
   free(pm);
 }

int NL_msm_split ( const char * name )

Helper function to determine SPLIT enum constant from string name.

Definition at line 210 of file msm.c.

References NELEMS, and SplitName.

                                    {
   int i;
   if (name) {
     for (i = 0;  i < NELEMS(SplitName);  i++) {
       if (strcasecmp(name, SplitName[i]) == 0) return i;
     }
   }
   return -1;
 }

const char* NL_msm_split_name ( int split )

Helper function returning string name for SPLIT enum constant.

Definition at line 220 of file msm.c.

References NELEMS, split(), and SplitName.

Referenced by print_status().

                                          {
   if (split >= 0 && split < NELEMS(SplitName)) {
     return SplitName[split];
   }
   else return NULL;
 }

Variable Documentation

const char* ApproxName[]

static

Initial value:

= {
  "cubic",
  "quintic",
  "quintic2",
  "septic",
  "septic3",
  "nonic",
  "nonic4",
  "bspline",
}

Order must be the same as APPROX enum in msm.h

Definition at line 149 of file msm.c.

Referenced by NL_msm_approx(), and NL_msm_approx_name().

const char* SplitName[]

static

Initial value:

= {
  "Taylor2",
  "Taylor3",
  "Taylor4",
  "Taylor5",
  "Taylor6",
  "Taylor7",
  "Taylor8",
  "Taylor1",
  "sigma2_3",
  "sigma3_5",
  "sigma4_6",
  "sigma4_7",
  "sigma5_8",
  "sigma5_9",
  "sigma6_9",
  "sigma6_10",
  "sigma6_11",
  "sigma7_11",
  "sigma7_12",
  "sigma7_13",
  "sigma8_12",
  "sigma8_13",
  "sigma8_14",
  "sigma8_15",
  "sigma2_6",
  "switch1_2",
  "switch3_4",
  "switch7_8",
}

Order must be the same as SPLIT enum in msm.h

Definition at line 179 of file msm.c.

Referenced by NL_msm_split(), and NL_msm_split_name().

Functions

Variables

Function Documentation

Variable Documentation