QPMS
/
qpms
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

transop_ewald.c continue parsing 

Former-commit-id: 86f76d85cc11242cf56a90a9573f91c978a7a06a
This commit is contained in:
Marek Nečada 2019-06-20 06:56:54 +03:00
parent 44b5e4df79
commit ec2a42f74c
1 changed files with 48 additions and 15 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

63
apps/transop-ewald/transop_ewald.c
View File

@ -17,14 +17,24 @@
#include <gsl/gsl_const_mksa.h>
#include <qpms/parsing.h>
// Command line order:
// outfile b1.x b1.y b2.x b2.y lMax scuffomega refindex npart part0.x part0.y [part1.x part1.y [...]]
//
// Standard input (per line):
// k.x k.y
//
// Output data format (line):
//
// Command line args parsing progress:
// output
// base-vector DONE 2D
// error-estimate-output
// normalisation
// csphase
// Ewald-parameter
// frequency-unit
// lMax DONE
// refractive-index DONE
// particle DONE
// pointfile
// point
// omegafile DONE, TODO unit conversion
// omega DONE, TODO unit conversion
// kfile DONE 2D
// k DONE 2D
#define MAXKCOUNT 200 // 200 // serves as klist default buffer size
//#define KMINCOEFF 0.783 //0.9783 // 0.783 // not used if KSTDIN defined
@ -86,20 +96,43 @@ int main (int argc, char **argv) {
i, gotnumbers, latdim);
}
QPMS_ENSURE(!args_info.k_omega_meshgrid_mode_counter != !args_info.k_omega_points_mode_counter,
QPMS_ENSURE(!args_info.k_omega_meshgrid_mode_counter !=
!args_info.k_omega_points_mode_counter,
"THIS IS A BUG. Only one mode ((k, ω) tuples, or k, ω lists) allowed.");
if (args_info.k_omega_meshgrid_mode_counter) { // grid mode
// ===================== k, ω grid mode =====================
if (args_info.k_omega_meshgrid_mode_counter) {
size_t omegacount = 0;
double *omegalist = NULL;
for (int i = 0; i < args_info.omega_given; ++i)
for (int i = 0; i < args_info.omega_given; ++i) // freqs from command line
omegacount = qpms_parse_doubles(&omegalist, omegacount,
args_info.omega_arg[i]);
for (int i = 0; i < args_info.omegafile_given; ++i) // freqs from file
omegacount = qpms_parse_doubles_fromfile(&omegalist, omegacount,
args_info.omegafile_arg[i]);
for (int i = 0; i < args_info.omegafile_given; ++i) {
FILE *f omegaf = fopen(args_info.omegafile_arg[i], "r");
size_t kc_count = 0;
double *kclist = NULL;
for (int i = 0; i < args_info.k_given; ++i) {// ks from command line
kc_count = qpms_parse_doubles(&kclist, kc_count, args_info.k_arg[i]);
QPMS_ENSURE(0 == kc_count % latdim,
"Provided number of k components (cum. %zd) not compatible with the "
"lattice dimension (%d): %s", kc_count, latdim, args_info.k_arg[i]);
}
for (int i = 0; i < args_info.kfile_given; ++i) {//ks from file
kc_count = qpms_parse_doubles_fromfile(&kclist, kc_count,
args_info.kfile_arg[i]);
QPMS_ENSURE(0 == kc_count % latdim,
"Provided number of k components (cum. %zd) not compatible with the "
"lattice dimension (%d) in file %s", kc_count, latdim,
args_info.kfile_arg[i]);
}
// 2D specific, TODO generalize when Nd supported
cart2_t klist[kc_count/2];
for (size_t i = 0; i < kc_count/2; ++i)
klist[i] = {kclist[2*i], kclist[2*i+1]};
free(kclist);
TODO;
} else if (args_info.k_omega_points_mode_counter) { // explic. point mode
TODO;