From d7b6ca5b8485d90ddca898b2a78709501de40524 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Thu, 26 Nov 2020 09:52:14 +0100 Subject: [PATCH] Change the reading format for the tl. --- src/msspec/calcio.py | 11 +++++++---- src/msspec/spec/fortran/eig/mi/do_main.f | 2 +- src/msspec/spec/fortran/eig/pw/do_main.f | 2 +- .../fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f | 2 +- .../spec/fortran/phd_se_noso_nosp_nosym/do_main.f | 3 ++- 5 files changed, 12 insertions(+), 8 deletions(-) diff --git a/src/msspec/calcio.py b/src/msspec/calcio.py index 6bb33a2..d83dc74 100644 --- a/src/msspec/calcio.py +++ b/src/msspec/calcio.py @@ -244,6 +244,8 @@ class PhagenIO(object): nlmax = int(max(nlmax, np.max(lmaxs))) fmt1 = '{:>9}' * 4 + '\n' fmt2 = '{:12.4f}{:10.4f}' + fmt3 = '{:18.6E}' + fmt_line = ' {:9.4f} {:9.4f}{:18.6E}{:18.6E}\n' for _ in lmaxs: fd.write(fmt1.format(*_)) @@ -252,10 +254,11 @@ class PhagenIO(object): fd.write('{}ATOM{:>4}{}\n'.format('-' * 26 + ' ', ia + 1, ' ' + '-' * 23)) for _a, _b, _c, _d in self.tl[ia][ie]: - fd.write(fmt2.format(_a, _b)) - fd.write(custom_strfloat(_c)) - fd.write(custom_strfloat(_d)) - fd.write('\n') + # fd.write(fmt2.format(_a, _b)) + # fd.write(custom_strfloat(_c)) + # fd.write(custom_strfloat(_d)) + #fd.write('\n') + fd.write(fmt_line.format(_a, _b, _c, _d)) self.nlmax = nlmax self.energies = get_energies() diff --git a/src/msspec/spec/fortran/eig/mi/do_main.f b/src/msspec/spec/fortran/eig/mi/do_main.f index 3412c66..2ab0f95 100644 --- a/src/msspec/spec/fortran/eig/mi/do_main.f +++ b/src/msspec/spec/fortran/eig/mi/do_main.f @@ -1299,7 +1299,7 @@ C C 3 FORMAT(5(5X,I4)) 7 FORMAT(3X,F9.4,1X,F9.4,5X,F12.9,5X,F12.9) - 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6) + 9 FORMAT(3X,F9.4,1X,F9.4,E18.6,E18.6) 17 FORMAT(12X,'ATOM NUMBER ',I4,10X,'CORRESPONDING TRANSLATIONS ',': & (',I3,',',I3,',',I3,')') 18 FORMAT(' ',/) diff --git a/src/msspec/spec/fortran/eig/pw/do_main.f b/src/msspec/spec/fortran/eig/pw/do_main.f index a07fb81..385a7fa 100644 --- a/src/msspec/spec/fortran/eig/pw/do_main.f +++ b/src/msspec/spec/fortran/eig/pw/do_main.f @@ -1301,7 +1301,7 @@ C C 3 FORMAT(5(5X,I4)) 7 FORMAT(3X,F9.4,1X,F9.4,5X,F12.9,5X,F12.9) - 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6) + 9 FORMAT(3X,F9.4,1X,F9.4,E18.6,E18.6) 17 FORMAT(12X,'ATOM NUMBER ',I4,10X,'CORRESPONDING TRANSLATIONS ',': & (',I3,',',I3,',',I3,')') 18 FORMAT(' ',/) diff --git a/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f b/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f index a4e6055..bbb8609 100644 --- a/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f +++ b/src/msspec/spec/fortran/phd_mi_noso_nosp_nosym/main_phd_ns_mi.f @@ -1377,7 +1377,7 @@ C C 3 FORMAT(5(5X,I4)) 7 FORMAT(3X,F9.4,1X,F9.4,5X,F12.9,5X,F12.9) - 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6) + 9 FORMAT(3X,F9.4,1X,F9.4,E18.6,E18.6) 17 FORMAT(12X,'ATOM NUMBER ',I4,10X,'CORRESPONDING TRANSLATIONS ', 1': (',I3,',',I3,',',I3,')') 18 FORMAT(' ',/) diff --git a/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/do_main.f b/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/do_main.f index 9ce5d6f..d60e4cc 100644 --- a/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/do_main.f +++ b/src/msspec/spec/fortran/phd_se_noso_nosp_nosym/do_main.f @@ -1379,7 +1379,8 @@ C C 3 FORMAT(5(5X,I4)) 7 FORMAT(3X,F9.4,1X,F9.4,5X,F12.9,5X,F12.9) - 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6) +CST 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6) + 9 FORMAT(3X,F9.4,1X,F9.4,E18.6,5X,E18.6) 17 FORMAT(12X,'ATOM NUMBER ',I4,10X,'CORRESPONDING TRANSLATIONS ',': &(',I3,',',I3,',',I3,')') 18 FORMAT(' ',/)