Changeset 16b0c8 for molecuilder

Timestamp:

Apr 29, 2008, 7:55:11 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

307fd1

Parents:

9bd230

Message:

config file is again first argument and implemented test of interactive session

File:

• molecuilder/tests/testsuite.at (modified) (2 diffs)

molecuilder/tests/testsuite.at ¶

@@ -28 +28 @@
 # 3. make sure config is empty and not remnant from last test with broken dirs
 AT_DATA([test.conf], [])
-AT_CHECK([../../molecuilder -e elements.db -p test.xyz test.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder test.conf -e elements.db -p test.xyz], 0, [ignore], [ignore])
 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_DATA([input], [aa 10. 10. 10. 1
+s
+q
+])
+AT_CHECK([../../molecuilder -e elements.db <input], 0, [ignore], [ignore])
+AT_CHECK([diff main_pcp_linux test.conf], 0, [ignore], [ignore])
 AT_CLEANUP
 
@@ -59 +65 @@
 AT_DATA([test.conf], [])
 # 4. create the config and check it
-AT_CHECK([../../molecuilder -e elements.db -p test.xyz test.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder test.conf -e elements.db -p test.xyz], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4       8.532785963     4.787886018     2.645886050     0 # Number in molecule 6
 ], [ignore])
 AT_CHECK([fgrep "Ion_Type2_4" test.conf], 1, [ignore], [ignore])
 # 5. fragment the molecule and check the number of configs
-AT_CHECK([../../molecuilder -e elements.db -f 1.55 2 A test.conf], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
+AT_CHECK([../../molecuilder test.conf -e elements.db -f 1.55 2 A], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
 AT_CHECK([mkdir std; mv BondFragment*.conf* std/], 0)
 AT_CHECK([ls -l std/BondFragment*.conf | wc -l], 0, [5
 ], [ignore])
-AT_CHECK([../../molecuilder -e elements.db -f 1.55 2 A test.conf], 0, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
+AT_CHECK([../../molecuilder test.conf -e elements.db -f 1.55 2 A], 0, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
 AT_CHECK([mkdir new; mv BondFragment*.conf* new/], 0)
 # 6. compare both dirs by diff'ing