Mercurial > repos > fgiacomoni > hr2

annotate conf_hr2.cfg @ 3:78afd7f439f3 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
master branch Updating with tag :CI_COMMIT_TAG - - Fxx
author fgiacomoni
date Wed, 15 Feb 2023 15:57:49 +0000
parents 86296c048e46
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
1 ## Conf file for hr2.pl script
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
2 #
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
3 ## Version -- edited by F.Giacomoni / M Landi
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
4 VERSION=1.1.0
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
5 #
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
6 ## ARGVT
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
7 ## hr2 binary path
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
8 HR2_EXE=HR2.exe
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
9 HR2_VERSION=hr version 20050617
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
10 #
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
11 ##Default parameter values
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
12 tolerance=1.0
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
13 mode=positive
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
14 charge=0
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
15 DEFAULT_ATOMS=C,H,O,N
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
16 #
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
17 ## Range in hr cmd for each atom
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
18 DEFAULT_MIN=0
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
19 DEFAULT_MAX=10
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
20 C=100
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
21 H=200
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
22 O=70
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
23 N=40
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
24 P=10
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
25 #
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
26 ## MZ value
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
27 proton=1.007825
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
28 electron=0.0005486
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
29 #
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
30 ## Galaxy url for HTML JS and CSS path
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
31 JS_GALAXY_PATH=https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
32 CSS_GALAXY_PATH=https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
33 #
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
34 ## HTML OUTPUT :
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
35 HTML_ENTRIES_PER_PAGE=4
86296c048e46 Init repository for [hr2]
fgiacomoni
parents:
diff changeset
36 HTML_TEMPLATE=hr_out.tmpl