Changes between Version 14 and Version 15 of StartersTutorial

Timestamp:

Aug 13, 2010, 4:42:27 PM (14 years ago)

Author:

FrederikHeber

Comment:

pair and surface correlation have no shortforms anymore

StartersTutorial

@@ -115 +115 @@
 Somewhere along the output, you will notice ''Disconnected subgraph ranges from ...'' appears twice. These are two water molecules that have been recognized as separated: '''I scanned 2 molecules.'''
 
-Also, the sequence of the atoms has changed again. Their affiliation with a molecule supercedes the order--by-element of the ''pcp'' type, i.e. first all atoms of molecule 1, then of molecule 2.
+Also, the sequence of the atoms has changed again. Their affiliation with a molecule supercedes the order-by-element of the ''pcp'' type, i.e. first all atoms of molecule 1, then of molecule 2.
 
 == Tesselate the second molecule ==
@@ -130 +130 @@
 We will end this tutorial by doing some analysis on these two water molecules, namely a pair correlation
 {{{
-./src/molecuilder -i test.conf -v 3 --select-all-molecules -C E --elements 1 8 --output-file output-point.csv --bin-output-file bin_output-point.csv --bin-start 0 --bin-end 20
+./src/molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-point.csv --bin-output-file bin_output-point.csv --bin-start 0 --bin-end 20
 }}}
 
 and a surface correlation analysis.
 {{{
-./src/molecuilder -i test.conf -v 3 -I --select-all-molecules -C S --elements 1 --output-file output-surface.csv --bin-output-file bin_output-surface.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 2
+./src/molecuilder -i test.conf -v 3 -I --select-all-molecules --surface-correlation --elements 1 --output-file output-surface.csv --bin-output-file bin_output-surface.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 2
 }}}