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Rename CRK -> RK

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This commit is contained in:
jtclemm
2023-05-11 14:19:32 -06:00
parent 4a419b2f00
commit 35418afd6b
6 changed files with 46 additions and 46 deletions
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4
doc/src/fix_rheo.rst
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@ -12,7 +12,7 @@ Syntax
* ID, group-ID are documented in :doc:`fix <fix>` command
* rheo = style name of this fix command
* cut = *quintic* or *CRK0* or *CRK1* or *CRK2*
* cut = *quintic* or *RK0* or *RK1* or *RK2*
* zero or more keyword/value pairs may be appended to args
* keyword = *shift* or *thermal* or *surface/detection* or *interface/reconstruction* or *rho/sum* or *density* or *sound/squared*
@ -34,7 +34,7 @@ Examples
.. code-block:: LAMMPS
fix 1 all rheo 1.0 quintic thermal density 0.1 sound/squared 10.0
fix 1 all rheo 1.0 CRK1 shift surface/detection coordination 40
fix 1 all rheo 1.0 RK1 shift surface/detection coordination 40
Description
"""""""""""

60
src/RHEO/compute_rheo_kernel.cpp
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@ -60,11 +60,11 @@ ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) :
if (kernel_style == QUINTIC) {
correction_order = -1;
} else if (kernel_style == CRK0) {
} else if (kernel_style == RK0) {
correction_order = 0;
} else if (kernel_style == CRK1) {
} else if (kernel_style == RK1) {
correction_order = 1;
} else if (kernel_style == CRK2) {
} else if (kernel_style == RK2) {
correction_order = 2;
}
@ -73,11 +73,11 @@ ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) :
comm_forward = 1;
ncor = 0;
Mdim = 0;
if (kernel_style == CRK1) {
if (kernel_style == RK1) {
Mdim = 1 + dim;
ncor = 1 + dim;
comm_forward = ncor * Mdim;
} else if (kernel_style == CRK2) {
} else if (kernel_style == RK2) {
//Polynomial basis size (up to quadratic order)
Mdim = 1 + dim + dim * (dim + 1) / 2;
//Number of sets of correction coefficients (1 x y xx yy) + z zz (3D)
@ -123,11 +123,11 @@ void ComputeRHEOKernel::init()
nmax_store = atom->nmax;
memory->create(coordination, nmax_store, "rheo:coordination");
if (kernel_style == CRK0) {
if (kernel_style == RK0) {
memory->create(C0, nmax_store, "rheo/kernel:C0");
} else if (kernel_style == CRK1) {
} else if (kernel_style == RK1) {
memory->create(C, nmax_store, ncor, Mdim, "rheo/kernel:C");
} else if (kernel_style == CRK2) {
} else if (kernel_style == RK2) {
memory->create(C, nmax_store, ncor, Mdim, "rheo/kernel:C");
}
}
@ -171,9 +171,9 @@ double ComputeRHEOKernel::calc_w(int i, int j, double delx, double dely, double
}
if (!corrections) w = calc_w_quintic(i,j,delx,dely,delz,r);
else if (kernel_style == CRK0) w = calc_w_crk0(i,j,delx,dely,delz,r);
else if (kernel_style == CRK1) w = calc_w_crk1(i,j,delx,dely,delz,r);
else if (kernel_style == CRK2) w = calc_w_crk2(i,j,delx,dely,delz,r);
else if (kernel_style == RK0) w = calc_w_rk0(i,j,delx,dely,delz,r);
else if (kernel_style == RK1) w = calc_w_rk1(i,j,delx,dely,delz,r);
else if (kernel_style == RK2) w = calc_w_rk2(i,j,delx,dely,delz,r);
return w;
}
@ -194,12 +194,12 @@ double ComputeRHEOKernel::calc_dw(int i, int j, double delx, double dely, double
wp = calc_dw_quintic(i,j,delx,dely,delz,r,dWij,dWji);
// Overwrite if there are corrections
if (kernel_style == CRK1) {
if (corrections_i) calc_dw_crk1(i,j,delx,dely,delz,r,dWij);
if (corrections_j) calc_dw_crk1(j,i,-delx,-dely,-delz,r,dWji);
} else if (kernel_style == CRK2) {
if (corrections_i) calc_dw_crk2(i,j,delx,dely,delz,r,dWij);
if (corrections_j) calc_dw_crk2(j,i,-delx,-dely,-delz,r,dWji);
if (kernel_style == RK1) {
if (corrections_i) calc_dw_rk1(i,j,delx,dely,delz,r,dWij);
if (corrections_j) calc_dw_rk1(j,i,-delx,-dely,-delz,r,dWji);
} else if (kernel_style == RK2) {
if (corrections_i) calc_dw_rk2(i,j,delx,dely,delz,r,dWij);
if (corrections_j) calc_dw_rk2(j,i,-delx,-dely,-delz,r,dWji);
}
return wp;
@ -285,7 +285,7 @@ double ComputeRHEOKernel::calc_dw_quintic(int i, int j, double delx, double dely
/* ---------------------------------------------------------------------- */
double ComputeRHEOKernel::calc_w_crk0(int i, int j, double delx, double dely, double delz, double r)
double ComputeRHEOKernel::calc_w_rk0(int i, int j, double delx, double dely, double delz, double r)
{
double w;
@ -299,7 +299,7 @@ double ComputeRHEOKernel::calc_w_crk0(int i, int j, double delx, double dely, do
/* ---------------------------------------------------------------------- */
double ComputeRHEOKernel::calc_w_crk1(int i, int j, double delx, double dely, double delz, double r)
double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, double delz, double r)
{
int b;
double w, wR, dx[3], H[Mdim];
@ -341,7 +341,7 @@ double ComputeRHEOKernel::calc_w_crk1(int i, int j, double delx, double dely, do
/* ---------------------------------------------------------------------- */
double ComputeRHEOKernel::calc_w_crk2(int i, int j, double delx, double dely, double delz, double r)
double ComputeRHEOKernel::calc_w_rk2(int i, int j, double delx, double dely, double delz, double r)
{
int b;
double w, wR, dx[3], H[Mdim];
@ -391,7 +391,7 @@ double ComputeRHEOKernel::calc_w_crk2(int i, int j, double delx, double dely, do
/* ---------------------------------------------------------------------- */
void ComputeRHEOKernel::calc_dw_crk1(int i, int j, double delx, double dely, double delz, double r, double *dW)
void ComputeRHEOKernel::calc_dw_rk1(int i, int j, double delx, double dely, double delz, double r, double *dW)
{
int a, b;
double w, dx[3], H[Mdim];
@ -428,7 +428,7 @@ void ComputeRHEOKernel::calc_dw_crk1(int i, int j, double delx, double dely, dou
/* ---------------------------------------------------------------------- */
void ComputeRHEOKernel::calc_dw_crk2(int i, int j, double delx, double dely, double delz, double r, double *dW)
void ComputeRHEOKernel::calc_dw_rk2(int i, int j, double delx, double dely, double delz, double r, double *dW)
{
int a, b;
double w, dx[3], H[Mdim];
@ -504,7 +504,7 @@ void ComputeRHEOKernel::compute_peratom()
// Grow arrays if necessary
if (nmax_store < atom->nmax) grow_arrays(atom->nmax);
if (kernel_style == CRK0) {
if (kernel_style == RK0) {
double M;
for (ii = 0; ii < inum; ii++) {
@ -592,7 +592,7 @@ void ComputeRHEOKernel::compute_peratom()
H[0] = 1.0;
H[1] = dx[0] * hinv;
H[2] = dx[1] * hinv;
if (kernel_style == CRK2) {
if (kernel_style == RK2) {
H[3] = 0.5 * dx[0] * dx[0] * hsqinv;
H[4] = 0.5 * dx[1] * dx[1] * hsqinv;
H[5] = dx[0] * dx[1] * hsqinv;
@ -602,7 +602,7 @@ void ComputeRHEOKernel::compute_peratom()
H[1] = dx[0] * hinv;
H[2] = dx[1] * hinv;
H[3] = dx[2] * hinv;
if (kernel_style == CRK2) {
if (kernel_style == RK2) {
H[4] = 0.5 * dx[0] * dx[0] * hsqinv;
H[5] = 0.5 * dx[1] * dx[1] * hsqinv;
H[6] = 0.5 * dx[2] * dx[2] * hsqinv;
@ -676,7 +676,7 @@ void ComputeRHEOKernel::compute_peratom()
// columns 1-2 (2D) or 1-3 (3D)
//Second derivatives
if (kernel_style == CRK2)
if (kernel_style == RK2)
C[i][1 + dim + b][a] = M[a * Mdim + b + 1 + dim] * hsqinv;
// columns 3-4 (2D) or 4-6 (3D)
}
@ -746,7 +746,7 @@ void ComputeRHEOKernel::grow_arrays(int nmax)
{
memory->grow(coordination, nmax, "rheo:coordination");
if (kernel_style == CRK0) {
if (kernel_style == RK0) {
memory->grow(C0, nmax, "rheo/kernel:C0");
} else if (correction_order > 0) {
memory->grow(C, nmax, ncor, Mdim, "rheo/kernel:C");
@ -768,7 +768,7 @@ int ComputeRHEOKernel::pack_forward_comm(int n, int *list, double *buf,
if (comm_stage == 0) {
buf[m++] = coordination[j];
} else {
if (kernel_style == CRK0) {
if (kernel_style == RK0) {
buf[m++] = C0[j];
} else {
for (a = 0; a < ncor; a++)
@ -792,7 +792,7 @@ void ComputeRHEOKernel::unpack_forward_comm(int n, int first, double *buf)
if (comm_stage == 0) {
coordination[i] = buf[m++];
} else {
if (kernel_style == CRK0) {
if (kernel_style == RK0) {
C0[i] = buf[m++];
} else {
for (a = 0; a < ncor; a++)
@ -810,7 +810,7 @@ double ComputeRHEOKernel::memory_usage()
double bytes = 0.0;
bytes = (size_t) nmax_store * sizeof(int);
if (kernel_style == CRK0) {
if (kernel_style == RK0) {
bytes += (size_t) nmax_store * sizeof(double);
} else if (correction_order > 0) {
bytes += (size_t) nmax_store * ncor * Mdim * sizeof(double);

10
src/RHEO/compute_rheo_kernel.h
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@ -64,11 +64,11 @@ class ComputeRHEOKernel : public Compute {
int check_corrections(int);
double calc_w_crk0(int,int,double,double,double,double);
double calc_w_crk1(int,int,double,double,double,double);
double calc_w_crk2(int,int,double,double,double,double);
void calc_dw_crk1(int,int,double,double,double,double,double *);
void calc_dw_crk2(int,int,double,double,double,double,double *);
double calc_w_rk0(int,int,double,double,double,double);
double calc_w_rk1(int,int,double,double,double,double);
double calc_w_rk2(int,int,double,double,double,double);
void calc_dw_rk1(int,int,double,double,double,double,double *);
void calc_dw_rk2(int,int,double,double,double,double,double *);
};
} // namespace LAMMPS_NS

12
src/RHEO/fix_rheo.cpp
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@ -76,12 +76,12 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
cut = h;
if (strcmp(arg[4],"quintic") == 0) {
kernel_style = QUINTIC;
} else if (strcmp(arg[4],"CRK0") == 0) {
kernel_style = CRK0;
} else if (strcmp(arg[4],"CRK1") == 0) {
kernel_style = CRK1;
} else if (strcmp(arg[4],"CRK2") == 0) {
kernel_style = CRK2;
} else if (strcmp(arg[4],"RK0") == 0) {
kernel_style = RK0;
} else if (strcmp(arg[4],"RK1") == 0) {
kernel_style = RK1;
} else if (strcmp(arg[4],"RK2") == 0) {
kernel_style = RK2;
} else error->all(FLERR,"Unknown kernel style {} in fix rheo", arg[4]);
zmin_kernel = utils::numeric(FLERR,arg[5],false,lmp);

2
src/RHEO/fix_rheo.h
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@ -68,7 +68,7 @@ class FixRHEO : public Fix {
namespace RHEO_NS {
enum {QUINTIC, CRK0, CRK1, CRK2};
enum {QUINTIC, RK0, RK1, RK2};
enum {COORDINATION, DIVR};
// Status variables

4
src/RHEO/pair_rheo.cpp
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@ -437,9 +437,9 @@ void PairRHEO::setup()
error->all(FLERR,"Pair RHEO requires ghost atoms store velocity");
if (laplacian_order == -1) {
if (fix_rheo->kernel_style == CRK2)
if (fix_rheo->kernel_style == RK2)
laplacian_order = 2;
else if (fix_rheo->kernel_style == CRK1)
else if (fix_rheo->kernel_style == RK1)
laplacian_order = 1;
else
laplacian_order = 0;