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transop_ewald in progress 

Former-commit-id: 4f96ea236a16837e94575a13b66618188c3f19e8
This commit is contained in:
Marek Nečada 2019-06-18 14:49:59 +03:00
parent 227101d9e8
commit 2349eb9fb9
1 changed files with 15 additions and 7 deletions
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22
apps/transop-ewald/transop_ewald.c
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@ -42,11 +42,9 @@ static const double c0 = GSL_CONST_MKSA_SPEED_OF_LIGHT;
int main (int argc, char **argv) { int main (int argc, char **argv) {
struct gengetopt_args_info args_info; struct gengetopt_args_info args_info;
int retval = cmdline_parser(argc, argv, *argc_info); int retval = cmdline_parser(argc, argv, *args_info);
if (retval) return retval; if (retval) return retval;
char *outfile = argv[1];
char *errfile = NULL; // Filename for the error estimate output; NOT USED
cart2_t b1 = {strtod(argv[2], NULL), strtod(argv[3], NULL)}, cart2_t b1 = {strtod(argv[2], NULL), strtod(argv[3], NULL)},
b2 = {strtod(argv[4], NULL), strtod(argv[5], NULL)}; b2 = {strtod(argv[4], NULL), strtod(argv[5], NULL)};
const qpms_l_t lMax = strtol(argv[6], NULL, 10); assert(lMax>0); const qpms_l_t lMax = strtol(argv[6], NULL, 10); assert(lMax>0);
@ -93,10 +91,20 @@ int main (int argc, char **argv) {
qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER_CS); // vai POWER_CS? qpms_trans_calculator *c = qpms_trans_calculator_init(lMax, QPMS_NORMALISATION_POWER_CS); // vai POWER_CS?
FILE *out = fopen(outfile, "w"); FILE *out, *err = NULL;
FILE *err = NULL; if (args_info.error_estimate_output_given) {
if (errfile) if (!strcmp(args_info.error_estimate_output_arg, "-"))
err = fopen(errfile, "w"); err = stdout;
else
err = fopen(args_info.error_estimate_output_arg, "w");
QPMS_ENSURE(err, "Could not open error output file %s",
args_info.error_estimate_output_arg);
if (args_info.output_given && !strcmp(args_info.output_arg, "-")
&& args_info.output_arg[0]) {
out = fopen(args_info.output_arg, "w");
QPMS_ENSURE(out, "Could not open output file %s", args_info.output_arg);
} else
out = stdout;
{ {
const double omega = scuffomega * SCUFF_OMEGAUNIT; const double omega = scuffomega * SCUFF_OMEGAUNIT;