From 35f9b5532290ab84ea7eb80896add2f5a94e096e Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Wed, 23 Jul 2025 16:28:29 +0200 Subject: [PATCH] Add option to bypass phagen and set RA_cutoff default to 1 --- src/msspec/calculator.py | 7 ++++--- src/msspec/parameters.py | 4 ++-- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index 52c2f9e..6057f28 100644 --- a/src/msspec/calculator.py +++ b/src/msspec/calculator.py @@ -17,7 +17,7 @@ # along with this msspec. If not, see . # # Source file : src/msspec/calculator.py -# Last modified: Mon, 23 Jun 2025 13:58:23 +0200 +# Last modified: Wed, 23 Jul 2025 16:28:29 +0200 # Committed by : Sylvain Tricot @@ -620,7 +620,7 @@ class _PED(_MSCALCULATOR): def _get_scan(self, scan_type='theta', phi=0, theta=np.linspace(-70, 70, 141), level=None, - kinetic_energy=None, data=None, + kinetic_energy=None, data=None, run_phagen=True, malloc={}, other_parameters={}): LOGGER.info("Computting the %s scan...", scan_type) if data: @@ -663,7 +663,8 @@ class _PED(_MSCALCULATOR): grp = getattr(self, grp_str) grp.set_parameter(param_str, v, force=True) - self.get_tmatrix() + if run_phagen: + self.get_tmatrix() self.run_spec(malloc) # Now load the data diff --git a/src/msspec/parameters.py b/src/msspec/parameters.py index 4d39824..75b149c 100644 --- a/src/msspec/parameters.py +++ b/src/msspec/parameters.py @@ -19,7 +19,7 @@ # along with this msspec. If not, see . # # Source file : src/msspec/parameters.py -# Last modified: Mon, 16 Jun 2025 14:42:03 +0200 +# Last modified: Wed, 23 Jul 2025 16:28:29 +0200 # Committed by : Sylvain Tricot @@ -1433,7 +1433,7 @@ class ScanParameters(BaseParameters): class CalculationParameters(BaseParameters): def __init__(self, global_parameters, phagen_parameters, spec_parameters): parameters = ( - Parameter('RA_cutoff', types=int, limits=(0, 8), default=1, + Parameter('RA_cutoff', types=int, limits=(0, 8), default=2, doc=""" The Rehr-Albers cut-off parameter which controls the degree of sphericity introduced in the description of the basis functions