diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst index e9613e4838..7aaab48f54 100644 --- a/doc/src/fix_rheo.rst +++ b/doc/src/fix_rheo.rst @@ -12,7 +12,7 @@ Syntax * ID, group-ID are documented in :doc:`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 """"""""""" diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp index 205ae6fb72..09d807d50d 100644 --- a/src/RHEO/compute_rheo_kernel.cpp +++ b/src/RHEO/compute_rheo_kernel.cpp @@ -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); diff --git a/src/RHEO/compute_rheo_kernel.h b/src/RHEO/compute_rheo_kernel.h index 5324199f76..2c9f4768e1 100644 --- a/src/RHEO/compute_rheo_kernel.h +++ b/src/RHEO/compute_rheo_kernel.h @@ -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 diff --git a/src/RHEO/fix_rheo.cpp b/src/RHEO/fix_rheo.cpp index bacaae074d..04e6c08917 100644 --- a/src/RHEO/fix_rheo.cpp +++ b/src/RHEO/fix_rheo.cpp @@ -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); diff --git a/src/RHEO/fix_rheo.h b/src/RHEO/fix_rheo.h index a74696e68c..743e418f9a 100644 --- a/src/RHEO/fix_rheo.h +++ b/src/RHEO/fix_rheo.h @@ -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 diff --git a/src/RHEO/pair_rheo.cpp b/src/RHEO/pair_rheo.cpp index b8b8e5a809..0d041b1e30 100644 --- a/src/RHEO/pair_rheo.cpp +++ b/src/RHEO/pair_rheo.cpp @@ -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;