maxindex correction in csg_resample

[marvinbernhardt]

This might seem like a cosmetic change. But when I use target (dihedral) distributions calculated with csg_stat and then use csg_resample (called from csg_inverse) with the same settings.xml then I loose one data point.

I'm not sure if this could break something somewhere else, though.

[junghans]

Seems to break a test:

50/86 Test #119: integration_Compare_csg_resample_cubicfit_output ...***Failed    0.04 sec
Comparing table_cubicfit and /__w/csg/csg/votca/csg/src/tools/references/csg_resample/table_cubicfit to a tolerance of 5e-05
Diff:
row 0 col 1:	0.9324530711 vs 0.9739102263
row 1 col 1:	2.21049713 vs 2.145689133
row 2 col 1:	2.735043252 vs 2.676548033
row 3 col 1:	2.099478317 vs 2.19769654
row 4 col 1:	1.284728477 vs 1.428862755
row 5 col 1:	1.281849978 vs 1.167379552
row 6 col 1:	1.734880172 vs 1.432480399
row 7 col 1:	2.079710618 vs 2.058572883
row 8 col 1:	2.26666861 vs 2.918860478
row 9 col 1:	2.374690376 vs 3.896245629

[marvinbernhardt]

Seems to break a test:

50/86 Test #119: integration_Compare_csg_resample_cubicfit_output ...***Failed    0.04 sec
Comparing table_cubicfit and /__w/csg/csg/votca/csg/src/tools/references/csg_resample/table_cubicfit to a tolerance of 5e-05
Diff:
row 0 col 1:	0.9324530711 vs 0.9739102263
row 1 col 1:	2.21049713 vs 2.145689133
row 2 col 1:	2.735043252 vs 2.676548033
row 3 col 1:	2.099478317 vs 2.19769654
row 4 col 1:	1.284728477 vs 1.428862755
row 5 col 1:	1.281849978 vs 1.167379552
row 6 col 1:	1.734880172 vs 1.432480399
row 7 col 1:	2.079710618 vs 2.058572883
row 8 col 1:	2.26666861 vs 2.918860478
row 9 col 1:	2.374690376 vs 3.896245629

To me the new values seem more consistent. The input table is

0 1
1 2
2 3
3 2
4 1
5 2
6 1
7 2
8 3 
9 2

The command is csg_resample --in table_in --out table_cubicfit --type cubic --grid 0:1:9 --fitgrid 0:2:9. I have not investigated this further, but it seems that the old cubicfit was ignoring the value at x=9.

[codecov]

Codecov Report

Merging #575 into master will increase coverage by 0.0%.
The diff coverage is 100.0%.

@@          Coverage Diff           @@
##           master    #575   +/-   ##
======================================
  Coverage    62.2%   62.2%           
======================================
  Files         124     124           
  Lines        7722    7721    -1     
======================================
  Hits         4805    4805           
+ Misses       2917    2916    -1     

Impacted Files	Coverage Δ
src/tools/csg_resample.cc	70.5% <100.0%> (ø)
src/libcsg/nblistgrid.cc	97.0% <0.0%> (+0.9%)	⬆️

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[junghans]

@votca-bot changelog: corrected max index in csg_resample