| 1 | ### parsing tremolo
|
|---|
| 2 |
|
|---|
| 3 | AT_SETUP([Parser - parse potentials file])
|
|---|
| 4 | AT_KEYWORDS([parser,tremolo,potentials])
|
|---|
| 5 |
|
|---|
| 6 | file=argon.potentials
|
|---|
| 7 | AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials $file], 0, [ignore], [ignore])
|
|---|
| 8 | AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials $file], 0, [stdout], [ignore])
|
|---|
| 9 | AT_CHECK([grep "Added Type Argon as reference to element Ar" stdout], 0, [ignore], [ignore])
|
|---|
| 10 |
|
|---|
| 11 | AT_CLEANUP
|
|---|
| 12 |
|
|---|
| 13 |
|
|---|
| 14 | AT_SETUP([Parser - load tremolo file with potentials])
|
|---|
| 15 | AT_KEYWORDS([parser,tremolo,load,potentials])
|
|---|
| 16 |
|
|---|
| 17 | file=argon.data
|
|---|
| 18 | AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.data $file], 0, [ignore], [ignore])
|
|---|
| 19 | AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
|
|---|
| 20 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 21 | AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i $file], 0, [stdout], [ignore])
|
|---|
| 22 | AT_CHECK([grep "Chemical formula is Ar2" stdout], 0, [ignore], [ignore])
|
|---|
| 23 | AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore])
|
|---|
| 24 |
|
|---|
| 25 | AT_CLEANUP
|
|---|
| 26 |
|
|---|
| 27 |
|
|---|
| 28 | AT_SETUP([Parser - saving tremolo file from loaded xyz file with potentials])
|
|---|
| 29 | AT_KEYWORDS([parser,tremolo,save,potentials])
|
|---|
| 30 |
|
|---|
| 31 | AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore])
|
|---|
| 32 | AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore])
|
|---|
| 33 |
|
|---|
| 34 | AT_CLEANUP
|
|---|
