Changeset 8e2a42 for molecuilder/tests

Timestamp:

Aug 18, 2008, 10:55:30 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

bad406

Parents:

8c3747

Message:

Fixed second test (main_pcp_linux was not written anymore, hence copied) and error code in third test (2 not 0)

File:

• molecuilder/tests/testsuite.at (modified) (4 diffs)

molecuilder/tests/testsuite.at

@@ -14 +14 @@
 AT_CLEANUP
 
-AT_BANNER([MoleCuilder - simple command line tests])
+AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding])
 AT_SETUP([Simple configuration])
 # 1. create a fake element database with the only element we need
@@ -31 +31 @@
 AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1       10.000000000    10.000000000    10.000000000    0 # Number in molecule 0
 ], [ignore])
+AT_CHECK([cp test.conf main_pcp_linux], 0, [ignore], [ignore])
 AT_DATA([input], [aa 10. 10. 10. 1
 s
@@ -39 +40 @@
 AT_CLEANUP
 
-AT_BANNER([MoleCuilder - Fragmentation test])
+AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test])
 AT_SETUP([Fragmentation])
 # 1. create a fake element database with the only two elements we need
@@ -74 +75 @@
 AT_CHECK([ls -l std/BondFragment*.conf | wc -l], 0, [5
 ], [ignore])
-AT_CHECK([../../molecuilder test.conf -e ./ -f 1.55 2], 0, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
+# 3a. check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
+AT_CHECK([../../molecuilder test.conf -e ./ -f 1.55 2], 2, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
 AT_CHECK([mkdir new; mv BondFragment*.conf* new/], 0)
 # 6. compare both dirs by diff'ing