diff --git a/src/msspec/iodata.py b/src/msspec/iodata.py index 61b6772..4b2fb1e 100644 --- a/src/msspec/iodata.py +++ b/src/msspec/iodata.py @@ -17,7 +17,7 @@ # along with this msspec. If not, see . # # Source file : src/msspec/iodata.py -# Last modified: Thu, 27 Feb 2025 16:33:09 +0100 +# Last modified: Mon, 16 Jun 2025 14:42:03 +0200 # Committed by : Sylvain Tricot @@ -873,7 +873,7 @@ class _DataSetView(object): def get_figure(self): opts = self._plotopts - figure = Figure() + figure = Figure(figsize=(3,2)) axes = None proj = opts['projection'] scale = opts['scale'] @@ -1078,7 +1078,7 @@ if has_gui: self._filename = None self._current_dset = None - wx.Frame.__init__(self, None, title="", size=(640, 480)) + wx.Frame.__init__(self, None, title="", size=(800, 600)) self.Bind(wx.EVT_CLOSE, self.on_close) diff --git a/src/msspec/parameters.py b/src/msspec/parameters.py index 8b8467b..4d39824 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: Tue, 29 Apr 2025 11:49:20 +0200 +# Last modified: Mon, 16 Jun 2025 14:42:03 +0200 # Committed by : Sylvain Tricot @@ -621,7 +621,7 @@ class SpecParameters(BaseParameters): fmt='d'), Parameter('calc_irdia', types=int, limits=[0, 1], default=0, fmt='d'), - Parameter('calc_itrtl', types=int, limits=[1, 9], default=7, + Parameter('calc_itrtl', types=int, limits=[0, 9], default=0, fmt='d'), Parameter('calc_itest', types=int, limits=[0, 2], default=0, fmt='d'), diff --git a/src/msspec/phagen/fortran/msxas3.inc b/src/msspec/phagen/fortran/msxas3.inc index 6750c53..fb35634 100644 --- a/src/msspec/phagen/fortran/msxas3.inc +++ b/src/msspec/phagen/fortran/msxas3.inc @@ -1,7 +1,7 @@ c.. dimensions for the program integer ua_ - parameter ( nat_ = 100, - $ ua_ = 100, + parameter ( nat_ = 4000, + $ ua_ = 4000, $ neq_ = 48, $ thrs = -0.001d0 ) C @@ -33,7 +33,7 @@ c integer fl_, rdx_ c parameter ( rdx_ = 1600, - $ lmax_ = 50, + $ lmax_ = 80, $ npss = lmax_ + 2, $ fl_ = 2*npss + 1, $ nef_ = 10, diff --git a/src/msspec/phagen/fortran/msxast3.inc b/src/msspec/phagen/fortran/msxast3.inc index 6750c53..fb35634 100644 --- a/src/msspec/phagen/fortran/msxast3.inc +++ b/src/msspec/phagen/fortran/msxast3.inc @@ -1,7 +1,7 @@ c.. dimensions for the program integer ua_ - parameter ( nat_ = 100, - $ ua_ = 100, + parameter ( nat_ = 4000, + $ ua_ = 4000, $ neq_ = 48, $ thrs = -0.001d0 ) C @@ -33,7 +33,7 @@ c integer fl_, rdx_ c parameter ( rdx_ = 1600, - $ lmax_ = 50, + $ lmax_ = 80, $ npss = lmax_ + 2, $ fl_ = 2*npss + 1, $ nef_ = 10, diff --git a/src/msspec/phagen/fortran/phagen_scf.f b/src/msspec/phagen/fortran/phagen_scf.f index 5cc3941..8c6a2c7 100644 --- a/src/msspec/phagen/fortran/phagen_scf.f +++ b/src/msspec/phagen/fortran/phagen_scf.f @@ -14625,9 +14625,9 @@ c check = .true. if ( .not. do_r_in ) then ! if ( do_r_in ) then - i = 1 +! i = 1 ! - do + do i=1, kmax ! if ( r_real ( i ) > r_in ) then @@ -14635,7 +14635,7 @@ c check = .true. end if ! - i = i + 1 +! i = i + 1 end do !