From f3302ad5be052eebe447518ea4b9e37ee990ffe9 Mon Sep 17 00:00:00 2001 From: "Ryan M. L. McFadden" Date: Sat, 31 Dec 2022 17:05:13 -0400 Subject: [PATCH] better formatting of *.rge output - increase both the width & decimals when formatting the bin centres - this fixes a "rounding" bug in the formatting of bin centres when small depth increments (e.g., <= 1 angstrom) were used. --- fortran/trimspNL.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/fortran/trimspNL.F b/fortran/trimspNL.F index 475cce2..b06ec93 100644 --- a/fortran/trimspNL.F +++ b/fortran/trimspNL.F @@ -2737,7 +2737,7 @@ C size! Dmid=(D2-D1)/2+D1 WRITE(22,701) Dmid,IRP(I) 700 FORMAT(1X,F6.0,1H-,F6.0,I10,E12.4,I10,1P1E14.4,5E12.4,I8) - 701 FORMAT(1X,F6.0,2x,I10) + 701 FORMAT(1X, F16.4, 2X, I10) D1=D2 11 D2=D2+CW WRITE(21,604) D2-CW,IRP(MAXD1),RIRP(MAXD1)