Update and rename pair_sw_3b_table.cpp to pair_sw_angle_table.cpp
Changed .cpp file for pair style sw/3b/table to sw/angle/table
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Christoph Scherer
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GitHub
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25f24fbab1
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8dfa4a8682
@ -17,7 +17,7 @@
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scherer@mpip-mainz.mpg.de
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------------------------------------------------------------------------- */
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#include "pair_sw_3b_table.h"
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#include "pair_sw_angle_table.h"
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#include "atom.h"
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#include "comm.h"
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@ -47,7 +47,7 @@ static constexpr double TINY = 1.0e-10;
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/* ---------------------------------------------------------------------- */
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PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr)
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PairSWAngleTable::PairSWAngleTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr)
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{
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unit_convert_flag = utils::NOCONVERT;
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}
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@ -56,7 +56,7 @@ PairSW3BTable::PairSW3BTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr)
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check if allocated, since class can be destructed when incomplete
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------------------------------------------------------------------------- */
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PairSW3BTable::~PairSW3BTable()
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PairSWAngleTable::~PairSWAngleTable()
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{
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if (copymode) return;
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@ -74,7 +74,7 @@ PairSW3BTable::~PairSW3BTable()
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/* ---------------------------------------------------------------------- */
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void PairSW3BTable::compute(int eflag, int vflag)
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void PairSWAngleTable::compute(int eflag, int vflag)
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{
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int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
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int itype,jtype,ktype,ijparam,ikparam,ijkparam;
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@ -217,7 +217,7 @@ void PairSW3BTable::compute(int eflag, int vflag)
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/* ---------------------------------------------------------------------- */
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void PairSW3BTable::read_file(char *file)
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void PairSWAngleTable::read_file(char *file)
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{
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memory->sfree(params);
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params = nullptr;
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@ -228,7 +228,7 @@ void PairSW3BTable::read_file(char *file)
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// open file on proc 0
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if (comm->me == 0) {
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PotentialFileReader reader(lmp, file, "sw/3b", unit_convert_flag);
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PotentialFileReader reader(lmp, file, "sw/angle/table", unit_convert_flag);
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char *line;
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while ((line = reader.next_line(NPARAMS_PER_LINE))) {
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@ -300,7 +300,7 @@ void PairSW3BTable::read_file(char *file)
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auto tablestyle = values.next_string();
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if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR;
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else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE;
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else error->all(FLERR,"Unknown table style {} of 3b/table file", tablestyle);
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else error->all(FLERR,"Unknown table style {} of angle table file", tablestyle);
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table_params[nparams].tablength = values.next_int();
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} catch (TokenizerException &e) {
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@ -378,7 +378,7 @@ void PairSW3BTable::read_file(char *file)
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/* ---------------------------------------------------------------------- */
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void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk,
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void PairSWAngleTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk,
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double rsq1, double rsq2, double *delr1, double *delr2,
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double *fj, double *fk, int eflag, double &eng)
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{
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@ -438,9 +438,9 @@ void PairSW3BTable::threebody_table(Param *paramij, Param *paramik, ParamTable *
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read table file, only called by proc 0
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------------------------------------------------------------------------- */
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void PairSW3BTable::read_table(Table *tb, char *file, char *keyword)
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void PairSWAngleTable::read_table(Table *tb, char *file, char *keyword)
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{
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TableFileReader reader(lmp, file, "3b/table");
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TableFileReader reader(lmp, file, "angle table");
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char *line = reader.find_section_start(keyword);
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@ -484,7 +484,7 @@ void PairSW3BTable::read_table(Table *tb, char *file, char *keyword)
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this function sets these values in e2file,f2file
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------------------------------------------------------------------------- */
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void PairSW3BTable::spline_table(Table *tb)
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void PairSWAngleTable::spline_table(Table *tb)
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{
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memory->create(tb->e2file, tb->ninput, "angle:e2file");
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memory->create(tb->f2file, tb->ninput, "angle:f2file");
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@ -508,7 +508,7 @@ void PairSW3BTable::spline_table(Table *tb)
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compute a,e,f vectors from splined values
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------------------------------------------------------------------------- */
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void PairSW3BTable::compute_table(Table *tb,int length)
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void PairSWAngleTable::compute_table(Table *tb,int length)
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{
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// delta = table spacing in angle for N-1 bins
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@ -558,7 +558,7 @@ void PairSW3BTable::compute_table(Table *tb,int length)
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ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0
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------------------------------------------------------------------------- */
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void PairSW3BTable::bcast_table(Table *tb)
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void PairSWAngleTable::bcast_table(Table *tb)
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{
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MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world);
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@ -584,7 +584,7 @@ void PairSW3BTable::bcast_table(Table *tb)
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/* ---------------------------------------------------------------------- */
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void PairSW3BTable::null_table(Table *tb)
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void PairSWAngleTable::null_table(Table *tb)
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{
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tb->afile = tb->efile = tb->ffile = nullptr;
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tb->e2file = tb->f2file = nullptr;
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@ -594,7 +594,7 @@ void PairSW3BTable::null_table(Table *tb)
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/* ---------------------------------------------------------------------- */
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void PairSW3BTable::free_table(Table *tb)
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void PairSWAngleTable::free_table(Table *tb)
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{
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memory->destroy(tb->afile);
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memory->destroy(tb->efile);
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@ -613,7 +613,7 @@ void PairSW3BTable::free_table(Table *tb)
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/* ---------------------------------------------------------------------- */
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void PairSW3BTable::free_param(ParamTable *pm)
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void PairSWAngleTable::free_param(ParamTable *pm)
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{
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// call free_table to destroy associated angle table
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free_table(pm->angtable);
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@ -631,7 +631,7 @@ void PairSW3BTable::free_param(ParamTable *pm)
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only called by read_table, only called by proc 0
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------------------------------------------------------------------------- */
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void PairSW3BTable::param_extract(Table *tb, char *line)
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void PairSWAngleTable::param_extract(Table *tb, char *line)
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{
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tb->ninput = 0;
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tb->fpflag = 0;
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@ -668,7 +668,7 @@ void PairSW3BTable::param_extract(Table *tb, char *line)
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spline and splint routines modified from Numerical Recipes
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------------------------------------------------------------------------- */
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void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2)
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void PairSWAngleTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2)
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{
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int i, k;
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double p, qn, sig, un;
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@ -700,7 +700,7 @@ void PairSW3BTable::spline(double *x, double *y, int n, double yp1, double ypn,
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}
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/* ---------------------------------------------------------------------- */
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double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double x)
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double PairSWAngleTable::splint(double *xa, double *ya, double *y2a, int n, double x)
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{
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int klo, khi, k;
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double h, b, a, y;
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@ -726,7 +726,7 @@ double PairSW3BTable::splint(double *xa, double *ya, double *y2a, int n, double
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calculate potential u and force f at angle x
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------------------------------------------------------------------------- */
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void PairSW3BTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
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void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
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{
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if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); }
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