NAMD
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Macros | |
#define | ROUNDUP_QUOTIENT(n, k) (((n)/(k)) + (((n)%(k)) != 0)) |
#define | SPOLY(pg, pdg, ra, split) |
#define | STENCIL_1D(_phi, _delta, _approx) |
#define | D_STENCIL_1D(_dphi, _phi, _h_1, _delta, _approx) |
Enumerations | |
enum | { PERIODIC_NONE = 0, PERIODIC_VEC1 = 0x01, PERIODIC_VEC2 = 0x02, PERIODIC_VEC3 = 0x04, PERIODIC_ALL = PERIODIC_VEC1 | PERIODIC_VEC2 | PERIODIC_VEC2 } |
enum | { APPROX_CUBIC = 0, APPROX_QUINTIC, APPROX_QUINTIC2, APPROX_SEPTIC, APPROX_SEPTIC3, APPROX_NONIC, APPROX_NONIC4, APPROX_BSPLINE, APPROX_END } |
enum | { SPLIT_TAYLOR2 = 0, SPLIT_TAYLOR3, SPLIT_TAYLOR4, SPLIT_TAYLOR5, SPLIT_TAYLOR6, SPLIT_TAYLOR7, SPLIT_TAYLOR8, SPLIT_TAYLOR1, SPLIT_SIGMA2_3, SPLIT_SIGMA3_5, SPLIT_SIGMA4_6, SPLIT_SIGMA4_7, SPLIT_SIGMA5_8, SPLIT_SIGMA5_9, SPLIT_SIGMA6_9, SPLIT_SIGMA6_10, SPLIT_SIGMA6_11, SPLIT_SIGMA7_11, SPLIT_SIGMA7_12, SPLIT_SIGMA7_13, SPLIT_SIGMA8_12, SPLIT_SIGMA8_13, SPLIT_SIGMA8_14, SPLIT_SIGMA8_15, SPLIT_SIGMA2_6, SPLIT_SWITCH1_2, SPLIT_SWITCH3_4, SPLIT_SWITCH7_8, SPLIT_END } |
#define D_STENCIL_1D | ( | _dphi, | |
_phi, | |||
_h_1, | |||
_delta, | |||
_approx | |||
) |
Calculate the stencil of basis function and derivatives of (1/h)Phi. dphi - stencil array (up to size MAX_POLY_DEGREE+1) phi - stencil array (up to size MAX_POLY_DEGREE+1) h_1 - 1/h, h is the grid spacing delta - normalized distance of atom from lowest grid point in stencil approx - APPROX enum value from msm.h
Definition at line 467 of file MsmMacros.h.
#define ROUNDUP_QUOTIENT | ( | n, | |
k | |||
) | (((n)/(k)) + (((n)%(k)) != 0)) |
Definition at line 4 of file MsmMacros.h.
#define SPOLY | ( | pg, | |
pdg, | |||
ra, | |||
split | |||
) |
SPOLY() calculates the polynomial part of the normalized smoothing of 1/r.
Returns g(R), where R=r/a, and (d/dR)g(R).
pg - float*, points to variable to receive g(R) pdg - float*, points to variable to receive (d/dR)g(R) ra - (r/a), assumed to be between 0 and 1 split - identify the type of smoothing used to split the potential
Definition at line 74 of file MsmMacros.h.
#define STENCIL_1D | ( | _phi, | |
_delta, | |||
_approx | |||
) |
Calculate the stencil of basis function values of Phi. phi - stencil array (up to size MAX_POLY_DEGREE+1) delta - normalized distance of atom from lowest grid point in stencil approx - APPROX enum value from msm.h
Definition at line 279 of file MsmMacros.h.
anonymous enum |
Enumerator | |
---|---|
PERIODIC_NONE | |
PERIODIC_VEC1 | |
PERIODIC_VEC2 | |
PERIODIC_VEC3 | |
PERIODIC_ALL |
Definition at line 6 of file MsmMacros.h.
anonymous enum |
Definition at line 14 of file MsmMacros.h.
anonymous enum |
Definition at line 26 of file MsmMacros.h.