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Improve C++-ness, eliminate some macros

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- fm_exp moved to math_special (exp2 was already there)
- use std::min/max template instead of macros
- use memory->create for dynamic arrays (still 1-indexed with macro)
- remove _ from function names, adjust method visibility
This commit is contained in:
Sebastian Hütter
2017-06-11 16:55:41 +02:00
parent fea28d8028
commit 9f852f5f58
12 changed files with 154 additions and 275 deletions
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116
src/USER-MEAMC/meam_setup_done.cpp
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@ -1,5 +1,7 @@
#include "meam.h"
#include <math.h>
#include <algorithm>
#include "math_special.h"
using namespace LAMMPS_NS;
// Declaration in pair_meam.h:
@ -12,7 +14,7 @@ using namespace LAMMPS_NS;
//
void
MEAM::meam_setup_done_(double* cutmax)
MEAM::meam_setup_done(double* cutmax)
{
int nv2, nv3, m, n, p;
@ -160,7 +162,7 @@ MEAM::alloyparams(void)
for (k = 1; k <= this->neltypes; k++) {
eb = (this->Cmax_meam[i][j][k] * this->Cmax_meam[i][j][k]) /
(4.0 * (this->Cmax_meam[i][j][k] - 1.0));
this->ebound_meam[i][j] = MAX(this->ebound_meam[i][j], eb);
this->ebound_meam[i][j] = std::max(this->ebound_meam[i][j], eb);
}
}
}
@ -183,43 +185,51 @@ MEAM::compute_pair_meam(void)
double C, s111, s112, s221, S11, S22;
// check for previously allocated arrays and free them
if (allocated(this->phir))
meam_deallocate(this->phir);
if (allocated(this->phirar))
meam_deallocate(this->phirar);
if (allocated(this->phirar1))
meam_deallocate(this->phirar1);
if (allocated(this->phirar2))
meam_deallocate(this->phirar2);
if (allocated(this->phirar3))
meam_deallocate(this->phirar3);
if (allocated(this->phirar4))
meam_deallocate(this->phirar4);
if (allocated(this->phirar5))
meam_deallocate(this->phirar5);
if (allocated(this->phirar6))
meam_deallocate(this->phirar6);
if (this->phir != NULL)
memory->destroy(this->phir);
if (this->phirar != NULL)
memory->destroy(this->phirar);
if (this->phirar1 != NULL)
memory->destroy(this->phirar1);
if (this->phirar2 != NULL)
memory->destroy(this->phirar2);
if (this->phirar3 != NULL)
memory->destroy(this->phirar3);
if (this->phirar4 != NULL)
memory->destroy(this->phirar4);
if (this->phirar5 != NULL)
memory->destroy(this->phirar5);
if (this->phirar6 != NULL)
memory->destroy(this->phirar6);
// allocate memory for array that defines the potential
allocate_2d(this->phir, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
memory->create(this->phir, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phir");
// allocate coeff memory
allocate_2d(this->phirar, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
allocate_2d(this->phirar1, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
allocate_2d(this->phirar2, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
allocate_2d(this->phirar3, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
allocate_2d(this->phirar4, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
allocate_2d(this->phirar5, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
allocate_2d(this->phirar6, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2);
memory->create(this->phirar, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phirar");
memory->create(this->phirar1, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phirar1");
memory->create(this->phirar2, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phirar2");
memory->create(this->phirar3, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phirar3");
memory->create(this->phirar4, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phirar4");
memory->create(this->phirar5, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phirar5");
memory->create(this->phirar6, this->nr,
(this->neltypes * (this->neltypes + 1)) / 2,
"pair:phirar6");
// loop over pairs of element types
nv2 = 0;
@ -600,7 +610,7 @@ MEAM::compute_reference_density(void)
get_Zij2(&Z2, &arat, &scrn, this->lattce_meam[a][a],
this->Cmin_meam[a][a][a], this->Cmax_meam[a][a][a]);
rho0_2nn =
this->rho0_meam[a] * fm_exp(-this->beta0_meam[a] * (arat - 1));
this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * (arat - 1));
rho0 = rho0 + Z2 * rho0_2nn * scrn;
}
@ -667,8 +677,8 @@ MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av,
} else {
a1 = r / this->re_meam[a][a] - 1.0;
a2 = r / this->re_meam[b][b] - 1.0;
rhoa01 = this->rho0_meam[a] * fm_exp(-this->beta0_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * fm_exp(-this->beta0_meam[b] * a2);
rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
if (latt == L12) {
rho01 = 8 * rhoa01 + 4 * rhoa02;
*t11av = (8 * t11 * rhoa01 + 4 * t12 * rhoa02) / rho01;
@ -803,14 +813,14 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
a1 = r / this->re_meam[a][a] - 1.0;
a2 = r / this->re_meam[b][b] - 1.0;
rhoa01 = this->rho0_meam[a] * fm_exp(-this->beta0_meam[a] * a1);
rhoa11 = this->rho0_meam[a] * fm_exp(-this->beta1_meam[a] * a1);
rhoa21 = this->rho0_meam[a] * fm_exp(-this->beta2_meam[a] * a1);
rhoa31 = this->rho0_meam[a] * fm_exp(-this->beta3_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * fm_exp(-this->beta0_meam[b] * a2);
rhoa12 = this->rho0_meam[b] * fm_exp(-this->beta1_meam[b] * a2);
rhoa22 = this->rho0_meam[b] * fm_exp(-this->beta2_meam[b] * a2);
rhoa32 = this->rho0_meam[b] * fm_exp(-this->beta3_meam[b] * a2);
rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa11 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta1_meam[a] * a1);
rhoa21 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta2_meam[a] * a1);
rhoa31 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta3_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
rhoa12 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta1_meam[b] * a2);
rhoa22 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta2_meam[b] * a2);
rhoa32 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta3_meam[b] * a2);
lat = this->lattce_meam[a][b];
@ -889,8 +899,8 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
a1 = arat * r / this->re_meam[a][a] - 1.0;
a2 = arat * r / this->re_meam[b][b] - 1.0;
rhoa01nn = this->rho0_meam[a] * fm_exp(-this->beta0_meam[a] * a1);
rhoa02nn = this->rho0_meam[b] * fm_exp(-this->beta0_meam[b] * a2);
rhoa01nn = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa02nn = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
if (lat == L12) {
// As usual, L12 thinks it's special; we need to be careful computing
@ -935,7 +945,7 @@ MEAM::zbl(double r, int z1, int z2)
double result = 0.0;
x = r / a;
for (i = 0; i <= 3; i++) {
result = result + c[i] * fm_exp(-d[i] * x);
result = result + c[i] * MathSpecial::fm_exp(-d[i] * x);
}
if (r > 0.0)
result = result * z1 * z2 / r * cc;
@ -962,12 +972,12 @@ MEAM::erose(double r, double re, double alpha, double Ec, double repuls,
if (form == 1)
result = -Ec * (1 + astar + (-attrac + repuls / r) * pow(astar, 3)) *
fm_exp(-astar);
MathSpecial::fm_exp(-astar);
else if (form == 2)
result = -Ec * (1 + astar + a3 * pow(astar, 3)) * fm_exp(-astar);
result = -Ec * (1 + astar + a3 * pow(astar, 3)) * MathSpecial::fm_exp(-astar);
else
result =
-Ec * (1 + astar + a3 * pow(astar, 3) / (r / re)) * fm_exp(-astar);
-Ec * (1 + astar + a3 * pow(astar, 3) / (r / re)) * MathSpecial::fm_exp(-astar);
}
return result;
}
@ -1042,9 +1052,9 @@ MEAM::compute_phi(double rij, int elti, int eltj)
ind = this->eltind[elti][eltj];
pp = rij * this->rdrar + 1.0;
kk = (int)pp;
kk = MIN(kk, this->nrar - 1);
kk = std::min(kk, this->nrar - 1);
pp = pp - kk;
pp = MIN(pp, 1.0);
pp = std::min(pp, 1.0);
double result = ((arr2(this->phirar3, kk, ind) * pp +
arr2(this->phirar2, kk, ind)) *
pp +