Start writing the general inf. lat. utility
Bulk copied from 2dlattice.c + use gengetopts Former-commit-id: 27a21038f292dc10bfbb36f3dfd509f2d0871240
This commit is contained in:
Marek Nečada
parent
c4e617a5b1
commit
96832355c7
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@ -25,4 +25,4 @@ use_c99()
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# )
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#target_include_directories (qpms PUBLIC ${CMAKE_CURRENT_SOURCE_DIR})
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add_executable(EwaldTransOps transop-ewald.c transop_ewald_cmdline.c)
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add_executable(EwaldTransOps transop_ewald.c transop_ewald_cmdline.c)
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@ -14,7 +14,11 @@ option "output" o "Output file"
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default=""
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optional
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option "normalisation" n "VSWF normalisation convention"
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option "error-estimate-output" E "Path to the output with error estimates"
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string
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optional
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option "normalisation" N "VSWF normalisation convention"
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values="Power","None","SH" enum
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default="Power"
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@ -27,12 +31,47 @@ option "Ewald-parameter" e "The value of Ewald parameter η"
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double
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optional
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option "frequency-unit" u "Specifies the frequency unit is used for inputs."
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values="eV","scuff"
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default="scuff"
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option "lMax" L "Maximum spherical multipole order to which the translation operator elements are calculated"
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int
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required
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option "eta" n "Medium refractive index"
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double
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required
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option "particle" p "Specify the x and y coordinates of a single particle; If not specified, one particle per unit cell is assumed."
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optional
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multiple
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defmode "k_omega_points" modedesc="Specifying each (ω, k) pair separately."
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defmode "k_omega_meshgrid" modedesc="Specifying lists of ω and k, from which all possible pairs are generated."
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modeoption "pointfile" T "Path to a file containing frequency, k_x, k_y triples\
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(separated by white spaces). If not specified, read them from stdin."
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mode="k_omega_points" multiple default="-"
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modeoption "point" t "Specifies a frequency, k_x, k_y triple, separated by commas."
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mode="k_omega_points" multiple optional
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modeoption "omegafile" F "Path to a file containing a list of frequencies\
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separated by whitespaces."
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mode="k_omega_meshgrid" multiple optional
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modeoption "omega" f "Specifies frequency (or multiple frequencies separated by semicolons) on the command line."
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mode="k_omega_meshgrid" multiple optional
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modeoption "kfile" K "Path to a file containing a list of k_x, k_y pairs."
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mode="k_omega_meshgrid" multiple optional
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default="-"
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modeoption "k" k "Specifies pair(s) of k_x, k_y values"
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mode="k_omega_meshgrid" multiple optional
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#option <long> <short> "<desc>"
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# {details="<detailed description>"}
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# {argtype} {typestr="<type descr>"}
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@ -0,0 +1,160 @@
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// c99 -o ew_gen_kin -Wall -I ../.. -I ../../amos/ -O2 -ggdb -DQPMS_VECTORS_NICE_TRANSFORMATIONS -DLATTICESUMS32 2dlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c ../latticegens.c ../bessel.c -lgsl -lm -lblas ../../amos/libamos.a -lgfortran ../error.c
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#ifdef HAVE_CONFIG_H
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#include <config.h>
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#endif
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#include "transop_ewald_cmdline.h"
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#include <stdio.h>
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#include <math.h>
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#include <string.h>
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#define LATTICESUMS32
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#include <qpms/translations.h>
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#include <qpms/lattices.h>
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#include <gsl/gsl_const_mksa.h>
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// Command line order:
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// outfile b1.x b1.y b2.x b2.y lMax scuffomega refindex npart part0.x part0.y [part1.x part1.y [...]]
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//
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// Standard input (per line):
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// k.x k.y
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//
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// Output data format (line):
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//
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#define MAXKCOUNT 200 // 200 // serves as klist default buffer size
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//#define KMINCOEFF 0.783 //0.9783 // 0.783 // not used if KSTDIN defined
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//#define KMAXCOEFF 1.217 //1.0217 // 1.217 // not used if KSTDIN defined
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#define KLAYERS 20
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#define RLAYERS 20
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const double s3 = 1.732050807568877293527446341505872366942805253810380628055;
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//const qpms_y_t lMax = 3;
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//const double REFINDEX = 1.52;
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static const double SCUFF_OMEGAUNIT = 3e14;
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static const double hbar = GSL_CONST_MKSA_PLANCKS_CONSTANT_HBAR;
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static const double eV = GSL_CONST_MKSA_ELECTRON_CHARGE;
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static const double c0 = GSL_CONST_MKSA_SPEED_OF_LIGHT;
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int main (int argc, char **argv) {
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struct gengetopt_args_info args_info;
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int retval = cmdline_parser(argc, argv, *argc_info);
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if (retval) return retval;
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char *outfile = argv[1];
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char *errfile = NULL; // Filename for the error estimate output; NOT USED
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cart2_t b1 = {strtod(argv[2], NULL), strtod(argv[3], NULL)},
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b2 = {strtod(argv[4], NULL), strtod(argv[5], NULL)};
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const qpms_l_t lMax = strtol(argv[6], NULL, 10); assert(lMax>0);
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const double scuffomega = strtod(argv[7], NULL);
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const double refindex = strtod(argv[8], NULL);
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const int npart = strtol(argv[9], NULL, 10); assert(npart>0);
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assert(argc >= 2*npart + 10);
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assert(npart > 0);
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cart2_t part_positions[npart];
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for(int p = 0; p < npart; ++p) {
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part_positions[p].x = strtod(argv[10+2*p], NULL);
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part_positions[p].y = strtod(argv[10+2*p+1], NULL);
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}
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//#ifdef KSTDIN
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size_t kcount = 0;
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size_t klist_capacity = MAXKCOUNT;
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cart2_t *klist = malloc(sizeof(cart2_t) * klist_capacity);
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while (scanf("%lf %lf", &(klist[kcount].x), &(klist[kcount].y)) == 2) {
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++kcount;
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if(kcount >= klist_capacity) {
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klist_capacity *= 2;
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klist = realloc(klist, sizeof(cart2_t) * klist_capacity);
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if (klist == NULL) abort();
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}
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}
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//#else
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#if 0
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cart2_t klist[MAXKCOUNT];
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int kcount = MAXKCOUNT;
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for (int i = 0; i < kcount; ++i) { // TODO this should depend on orientation...
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klist[i].x = 0;
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klist[i].y = (4.* M_PI / 3. / LATTICE_A) * (KMINCOEFF + (KMAXCOEFF-KMINCOEFF)/kcount*i);
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}
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#endif
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const double unitcell_area = l2d_unitcell_area(b1, b2);
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l2d_reduceBasis(b1, b2, &b1, &b2);
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// TODO more clever way of determining the cutoff
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const double a = sqrt(unitcell_area); // N.B. different meaning than before
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const double maxR = 25 * a;
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const double maxK = 25 * 2*M_PI/a;
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qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER_CS); // vai POWER_CS?
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FILE *out = fopen(outfile, "w");
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FILE *err = NULL;
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if (errfile)
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err = fopen(errfile, "w");
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{
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const double omega = scuffomega * SCUFF_OMEGAUNIT;
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const double EeV = omega * hbar / eV;
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const double k0_vac = omega / c0;
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const double k0_eff = k0_vac * refindex;
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const double eta = 5.224/a; // FIXME quite arbitrary, but this one should work
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// indices : destpart (A/B-particle), srcpart (A/B-particle), coeff type (A/B- type), desty, srcy
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complex double W[npart][npart][2][c->nelem][c->nelem];
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double Werr[npart][npart][npart][c->nelem][c->nelem];
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for (size_t ki = 0; ki < kcount; ++ki) {
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cart2_t beta = klist[ki];
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memset(W, 0, sizeof(W));
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if(err)
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memset(Werr, 0, sizeof(Werr));
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const ptrdiff_t deststride = &(W[0][0][0][1][0]) - &(W[0][0][0][0][0]);
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const ptrdiff_t srcstride = &(W[0][0][0][0][1]) - &(W[0][0][0][0][0]);
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assert (srcstride == 1 && deststride == c->nelem);
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for (size_t ps = 0; ps < npart; ++ps) for (size_t pd = 0; pd < npart; ++pd)
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// TODO optimize (calculate only once for each particle shift; especially if pd == ps)
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qpms_trans_calculator_get_AB_arrays_e32(c,
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&(W[pd][ps][0][0][0]), err ? &(Werr[pd][ps][0][0][0]) : NULL, // Adest, Aerr,
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&(W[pd][ps][1][0][0]), err ? &(Werr[pd][ps][1][0][0]) : NULL, // Bdest, Berr,
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deststride, srcstride,
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eta, k0_eff, b1, b2,
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beta,
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cart2_substract(part_positions[pd], part_positions[ps]), // CHECKSIGN
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maxR, maxK
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);
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// TODO CHECK B<-A vs. A<-B relation
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fprintf(out, "%.16g\t%.16g\t%.16g\t%.16g\t%.16g\t",
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scuffomega, EeV, k0_eff, beta.x, beta.y);
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if(err) fprintf(err, "%.16g\t%.16g\t%16g\t%.16g\t%.16g\t",
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scuffomega, EeV, k0_eff, beta.x, beta.y);
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size_t totalelems = sizeof(W) / sizeof(complex double);
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for (size_t i = 0; i < totalelems; ++i) {
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complex double w = ((complex double *)W)[i];
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fprintf(out, "%.16g\t%.16g\t", creal(w), cimag(w));
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if (err)
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fprintf(err, "%.3g\t", ((double *)Werr)[i]);
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}
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fputc('\n', out);
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if(err) fputc('\n', err);
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}
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}
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fclose(out);
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if(err) fclose(err);
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//#ifdef KSTDIN
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free(klist);
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//#endif
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qpms_trans_calculator_free(c);
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}
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,249 @@
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/** @file transop_ewald_cmdline.h
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* @brief The header file for the command line option parser
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* generated by GNU Gengetopt version 2.22.6
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* http://www.gnu.org/software/gengetopt.
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* DO NOT modify this file, since it can be overwritten
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* @author GNU Gengetopt by Lorenzo Bettini */
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#ifndef TRANSOP_EWALD_CMDLINE_H
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#define TRANSOP_EWALD_CMDLINE_H
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/* If we use autoconf. */
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#include <stdio.h> /* for FILE */
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#ifdef __cplusplus
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extern "C" {
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#endif /* __cplusplus */
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#ifndef CMDLINE_PARSER_PACKAGE
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/** @brief the program name (used for printing errors) */
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#define CMDLINE_PARSER_PACKAGE "qpms-translations-ewald32"
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#endif
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#ifndef CMDLINE_PARSER_PACKAGE_NAME
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/** @brief the complete program name (used for help and version) */
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#define CMDLINE_PARSER_PACKAGE_NAME "qpms-translations-ewald32"
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#endif
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#ifndef CMDLINE_PARSER_VERSION
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/** @brief the program version */
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#define CMDLINE_PARSER_VERSION "dev"
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#endif
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enum enum_normalisation { normalisation__NULL = -1, normalisation_arg_Power = 0, normalisation_arg_None, normalisation_arg_SH };
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/** @brief Where the command line options are stored */
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struct gengetopt_args_info
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{
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const char *help_help; /**< @brief Print help and exit help description. */
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const char *detailed_help_help; /**< @brief Print help, including all details and hidden options, and exit help description. */
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const char *version_help; /**< @brief Print version and exit help description. */
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char * output_arg; /**< @brief Output file (default=''). */
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char * output_orig; /**< @brief Output file original value given at command line. */
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const char *output_help; /**< @brief Output file help description. */
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char * error_estimate_output_arg; /**< @brief Path to the output with error estimates. */
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char * error_estimate_output_orig; /**< @brief Path to the output with error estimates original value given at command line. */
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const char *error_estimate_output_help; /**< @brief Path to the output with error estimates help description. */
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enum enum_normalisation normalisation_arg; /**< @brief VSWF normalisation convention (default='Power'). */
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char * normalisation_orig; /**< @brief VSWF normalisation convention original value given at command line. */
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const char *normalisation_help; /**< @brief VSWF normalisation convention help description. */
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int csphase_arg; /**< @brief Whether the Condon-Shortley phase is included in VSWF definition (-1) or not (+1) (default='-1'). */
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char * csphase_orig; /**< @brief Whether the Condon-Shortley phase is included in VSWF definition (-1) or not (+1) original value given at command line. */
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const char *csphase_help; /**< @brief Whether the Condon-Shortley phase is included in VSWF definition (-1) or not (+1) help description. */
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double Ewald_parameter_arg; /**< @brief The value of Ewald parameter η. */
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char * Ewald_parameter_orig; /**< @brief The value of Ewald parameter η original value given at command line. */
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const char *Ewald_parameter_help; /**< @brief The value of Ewald parameter η help description. */
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char * frequency_unit_arg; /**< @brief Specifies the frequency unit is used for inputs. (default='scuff'). */
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char * frequency_unit_orig; /**< @brief Specifies the frequency unit is used for inputs. original value given at command line. */
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const char *frequency_unit_help; /**< @brief Specifies the frequency unit is used for inputs. help description. */
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int lMax_arg; /**< @brief Maximum spherical multipole order to which the translation operator elements are calculated. */
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char * lMax_orig; /**< @brief Maximum spherical multipole order to which the translation operator elements are calculated original value given at command line. */
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const char *lMax_help; /**< @brief Maximum spherical multipole order to which the translation operator elements are calculated help description. */
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double eta_arg; /**< @brief Medium refractive index. */
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char * eta_orig; /**< @brief Medium refractive index original value given at command line. */
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const char *eta_help; /**< @brief Medium refractive index help description. */
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unsigned int particle_min; /**< @brief Specify the x and y coordinates of a single particle; If not specified, one particle per unit cell is assumed.'s minimum occurreces */
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unsigned int particle_max; /**< @brief Specify the x and y coordinates of a single particle; If not specified, one particle per unit cell is assumed.'s maximum occurreces */
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const char *particle_help; /**< @brief Specify the x and y coordinates of a single particle; If not specified, one particle per unit cell is assumed. help description. */
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unsigned int pointfile_min; /**< @brief Path to a file containing frequency, k_x, k_y triples(separated by white spaces). If not specified, read them from stdin.'s minimum occurreces */
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unsigned int pointfile_max; /**< @brief Path to a file containing frequency, k_x, k_y triples(separated by white spaces). If not specified, read them from stdin.'s maximum occurreces */
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const char *pointfile_help; /**< @brief Path to a file containing frequency, k_x, k_y triples(separated by white spaces). If not specified, read them from stdin. help description. */
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unsigned int point_min; /**< @brief Specifies a frequency, k_x, k_y triple, separated by commas.'s minimum occurreces */
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unsigned int point_max; /**< @brief Specifies a frequency, k_x, k_y triple, separated by commas.'s maximum occurreces */
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const char *point_help; /**< @brief Specifies a frequency, k_x, k_y triple, separated by commas. help description. */
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unsigned int omegafile_min; /**< @brief Path to a file containing a list of frequenciesseparated by whitespaces.'s minimum occurreces */
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unsigned int omegafile_max; /**< @brief Path to a file containing a list of frequenciesseparated by whitespaces.'s maximum occurreces */
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const char *omegafile_help; /**< @brief Path to a file containing a list of frequenciesseparated by whitespaces. help description. */
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unsigned int omega_min; /**< @brief Specifies frequency (or multiple frequencies separated by semicolons) on the command line.'s minimum occurreces */
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unsigned int omega_max; /**< @brief Specifies frequency (or multiple frequencies separated by semicolons) on the command line.'s maximum occurreces */
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const char *omega_help; /**< @brief Specifies frequency (or multiple frequencies separated by semicolons) on the command line. help description. */
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unsigned int kfile_min; /**< @brief Path to a file containing a list of k_x, k_y pairs.'s minimum occurreces */
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unsigned int kfile_max; /**< @brief Path to a file containing a list of k_x, k_y pairs.'s maximum occurreces */
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const char *kfile_help; /**< @brief Path to a file containing a list of k_x, k_y pairs. help description. */
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unsigned int k_min; /**< @brief Specifies pair(s) of k_x, k_y values's minimum occurreces */
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unsigned int k_max; /**< @brief Specifies pair(s) of k_x, k_y values's maximum occurreces */
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const char *k_help; /**< @brief Specifies pair(s) of k_x, k_y values help description. */
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unsigned int help_given ; /**< @brief Whether help was given. */
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unsigned int detailed_help_given ; /**< @brief Whether detailed-help was given. */
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unsigned int version_given ; /**< @brief Whether version was given. */
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unsigned int output_given ; /**< @brief Whether output was given. */
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unsigned int error_estimate_output_given ; /**< @brief Whether error-estimate-output was given. */
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unsigned int normalisation_given ; /**< @brief Whether normalisation was given. */
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unsigned int csphase_given ; /**< @brief Whether csphase was given. */
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unsigned int Ewald_parameter_given ; /**< @brief Whether Ewald-parameter was given. */
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unsigned int frequency_unit_given ; /**< @brief Whether frequency-unit was given. */
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unsigned int lMax_given ; /**< @brief Whether lMax was given. */
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unsigned int eta_given ; /**< @brief Whether eta was given. */
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unsigned int particle_given ; /**< @brief Whether particle was given. */
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unsigned int pointfile_given ; /**< @brief Whether pointfile was given. */
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unsigned int point_given ; /**< @brief Whether point was given. */
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unsigned int omegafile_given ; /**< @brief Whether omegafile was given. */
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unsigned int omega_given ; /**< @brief Whether omega was given. */
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unsigned int kfile_given ; /**< @brief Whether kfile was given. */
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unsigned int k_given ; /**< @brief Whether k was given. */
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int k_omega_meshgrid_mode_counter; /**< @brief Counter for mode k_omega_meshgrid */
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int k_omega_points_mode_counter; /**< @brief Counter for mode k_omega_points */
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} ;
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/** @brief The additional parameters to pass to parser functions */
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struct cmdline_parser_params
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{
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int override; /**< @brief whether to override possibly already present options (default 0) */
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int initialize; /**< @brief whether to initialize the option structure gengetopt_args_info (default 1) */
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int check_required; /**< @brief whether to check that all required options were provided (default 1) */
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int check_ambiguity; /**< @brief whether to check for options already specified in the option structure gengetopt_args_info (default 0) */
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int print_errors; /**< @brief whether getopt_long should print an error message for a bad option (default 1) */
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} ;
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||||
/** @brief the purpose string of the program */
|
||||
extern const char *gengetopt_args_info_purpose;
|
||||
/** @brief the usage string of the program */
|
||||
extern const char *gengetopt_args_info_usage;
|
||||
/** @brief the description string of the program */
|
||||
extern const char *gengetopt_args_info_description;
|
||||
/** @brief all the lines making the help output */
|
||||
extern const char *gengetopt_args_info_help[];
|
||||
/** @brief all the lines making the detailed help output (including hidden options and details) */
|
||||
extern const char *gengetopt_args_info_detailed_help[];
|
||||
|
||||
/**
|
||||
* The command line parser
|
||||
* @param argc the number of command line options
|
||||
* @param argv the command line options
|
||||
* @param args_info the structure where option information will be stored
|
||||
* @return 0 if everything went fine, NON 0 if an error took place
|
||||
*/
|
||||
int cmdline_parser (int argc, char **argv,
|
||||
struct gengetopt_args_info *args_info);
|
||||
|
||||
/**
|
||||
* The command line parser (version with additional parameters - deprecated)
|
||||
* @param argc the number of command line options
|
||||
* @param argv the command line options
|
||||
* @param args_info the structure where option information will be stored
|
||||
* @param override whether to override possibly already present options
|
||||
* @param initialize whether to initialize the option structure my_args_info
|
||||
* @param check_required whether to check that all required options were provided
|
||||
* @return 0 if everything went fine, NON 0 if an error took place
|
||||
* @deprecated use cmdline_parser_ext() instead
|
||||
*/
|
||||
int cmdline_parser2 (int argc, char **argv,
|
||||
struct gengetopt_args_info *args_info,
|
||||
int override, int initialize, int check_required);
|
||||
|
||||
/**
|
||||
* The command line parser (version with additional parameters)
|
||||
* @param argc the number of command line options
|
||||
* @param argv the command line options
|
||||
* @param args_info the structure where option information will be stored
|
||||
* @param params additional parameters for the parser
|
||||
* @return 0 if everything went fine, NON 0 if an error took place
|
||||
*/
|
||||
int cmdline_parser_ext (int argc, char **argv,
|
||||
struct gengetopt_args_info *args_info,
|
||||
struct cmdline_parser_params *params);
|
||||
|
||||
/**
|
||||
* Save the contents of the option struct into an already open FILE stream.
|
||||
* @param outfile the stream where to dump options
|
||||
* @param args_info the option struct to dump
|
||||
* @return 0 if everything went fine, NON 0 if an error took place
|
||||
*/
|
||||
int cmdline_parser_dump(FILE *outfile,
|
||||
struct gengetopt_args_info *args_info);
|
||||
|
||||
/**
|
||||
* Save the contents of the option struct into a (text) file.
|
||||
* This file can be read by the config file parser (if generated by gengetopt)
|
||||
* @param filename the file where to save
|
||||
* @param args_info the option struct to save
|
||||
* @return 0 if everything went fine, NON 0 if an error took place
|
||||
*/
|
||||
int cmdline_parser_file_save(const char *filename,
|
||||
struct gengetopt_args_info *args_info);
|
||||
|
||||
/**
|
||||
* Print the help
|
||||
*/
|
||||
void cmdline_parser_print_help(void);
|
||||
/**
|
||||
* Print the detailed help (including hidden options and details)
|
||||
*/
|
||||
void cmdline_parser_print_detailed_help(void);
|
||||
/**
|
||||
* Print the version
|
||||
*/
|
||||
void cmdline_parser_print_version(void);
|
||||
|
||||
/**
|
||||
* Initializes all the fields a cmdline_parser_params structure
|
||||
* to their default values
|
||||
* @param params the structure to initialize
|
||||
*/
|
||||
void cmdline_parser_params_init(struct cmdline_parser_params *params);
|
||||
|
||||
/**
|
||||
* Allocates dynamically a cmdline_parser_params structure and initializes
|
||||
* all its fields to their default values
|
||||
* @return the created and initialized cmdline_parser_params structure
|
||||
*/
|
||||
struct cmdline_parser_params *cmdline_parser_params_create(void);
|
||||
|
||||
/**
|
||||
* Initializes the passed gengetopt_args_info structure's fields
|
||||
* (also set default values for options that have a default)
|
||||
* @param args_info the structure to initialize
|
||||
*/
|
||||
void cmdline_parser_init (struct gengetopt_args_info *args_info);
|
||||
/**
|
||||
* Deallocates the string fields of the gengetopt_args_info structure
|
||||
* (but does not deallocate the structure itself)
|
||||
* @param args_info the structure to deallocate
|
||||
*/
|
||||
void cmdline_parser_free (struct gengetopt_args_info *args_info);
|
||||
|
||||
/**
|
||||
* Checks that all the required options were specified
|
||||
* @param args_info the structure to check
|
||||
* @param prog_name the name of the program that will be used to print
|
||||
* possible errors
|
||||
* @return
|
||||
*/
|
||||
int cmdline_parser_required (struct gengetopt_args_info *args_info,
|
||||
const char *prog_name);
|
||||
|
||||
extern const char *cmdline_parser_normalisation_values[]; /**< @brief Possible values for normalisation. */
|
||||
extern const char *cmdline_parser_csphase_values[]; /**< @brief Possible values for csphase. */
|
||||
extern const char *cmdline_parser_frequency_unit_values[]; /**< @brief Possible values for frequency-unit. */
|
||||
|
||||
|
||||
#ifdef __cplusplus
|
||||
}
|
||||
#endif /* __cplusplus */
|
||||
#endif /* TRANSOP_EWALD_CMDLINE_H */
|
||||
Loading…
Reference in New Issue