diff options
Diffstat (limited to 'sci-chemistry/molrep/files/11.0.00-test.patch')
| -rw-r--r-- | sci-chemistry/molrep/files/11.0.00-test.patch | 191 |
1 files changed, 0 insertions, 191 deletions
diff --git a/sci-chemistry/molrep/files/11.0.00-test.patch b/sci-chemistry/molrep/files/11.0.00-test.patch deleted file mode 100644 index d90cfb8c7b35..000000000000 --- a/sci-chemistry/molrep/files/11.0.00-test.patch +++ /dev/null @@ -1,191 +0,0 @@ -diff --git a/molrep_check/em.bat b/molrep_check/em.bat -index 2f0f992..96ddd75 100755 ---- a/molrep_check/em.bat -+++ b/molrep_check/em.bat -@@ -8,6 +8,8 @@ $MR_TEST/molrep -m ../em/model.pdb -f ../em/pel.map -po out/ -ps scr/ -i <<stop - # -------------------------------- - _NMON 6 - stop -+echo $? -+[[ $? ]] || exit 1 - # -------------------------------- - # - # 2. Atomic model --> EM map -@@ -20,6 +22,7 @@ $MR_TEST/molrep -m ../em/model.pdb -f ../em/pel.map -po out/ -ps scr/ -i <<stop - _NMON 6 - _prf y - stop -+[[ $? ]] || exit 1 - # -------------------------------- - # - # 3. Atomic model --> EM map -@@ -36,6 +39,7 @@ _ncs 322 - _centre 0.500 0.490 0.490 - _angles 0.0 0.0 90.0 - stop -+[[ $? ]] || exit 1 - # -------------------------------- - # - cp out/molrep.pdb hexamer.pdb -@@ -52,6 +56,7 @@ $MR_TEST/molrep -mx hexamer.pdb -f ../em/pel.map -po out/ -ps scr/ -i <<stop - # -------------------------------- - _DOM s - stop -+[[ $? ]] || exit 1 - # -------------------------------- - # - # 5. EM --> X-ray -@@ -60,6 +65,7 @@ stop - $MR_TEST/molrep -f ../em/p2.cif -m ../em/pel.map -po out/ -ps scr/ -i <<stop - # -------------------------------- - stop -+[[ $? ]] || exit 1 - # -------------------------------- - # - # 6. Placing the model to a particular orientation and position. -@@ -72,4 +78,5 @@ $MR_TEST/molrep -f ../em/p2.cif -m ../em/pel.map -po out/ -ps scr/ -i <<stop - _fun s - _file_t ../em/tab - stop -+[[ $? ]] || exit 1 - #========================================== -diff --git a/molrep_check/mr.bat b/molrep_check/mr.bat -index 284a4cd..6e00695 100755 ---- a/molrep_check/mr.bat -+++ b/molrep_check/mr.bat -@@ -10,6 +10,7 @@ - $MR_TEST/molrep -f ../data/test.mtz -m ../data/test_mod.pdb -po out/ -ps scr/ -i <<stop - # -------------------------------- - stop -+[[ $? ]] || exit 1 - # - # ================================================================= - # -@@ -26,6 +27,7 @@ _nmon 2 - _COMPL .5 - _SIM .7 - stop -+[[ $? ]] || exit 1 - # - # ================================================================= - # -@@ -46,6 +48,7 @@ $MR_TEST/molrep -f ../data/test.cif -m ../data/test_mod.pdb -mx ../data/test_mod - # -------------------------------- - _NP 3 - stop -+[[ $? ]] || exit 1 - # - # ================================================================= - # -@@ -67,6 +70,7 @@ $MR_TEST/molrep -f ../data/test.cif -m ../data/test_mod.pdb -po out/ -ps scr/ -i - _NMON 2 - _NP 3 - stop -+[[ $? ]] || exit 1 - # - # ================================================================= - # -@@ -85,6 +89,7 @@ _NPT 3 - _NPTD 3 - _DYAD D - stop -+[[ $? ]] || exit 1 - # - # ================================================================= - # -@@ -103,6 +108,7 @@ _NP 3 - _NPT 10 - _NMR 3 - stop -+[[ $? ]] || exit 1 - # - # ================================================================= - # -@@ -118,6 +124,7 @@ _PRF Y - _compl 1. - _sim .2 - stop -+[[ $? ]] || exit 1 - # - # ================================================================= - # -@@ -136,6 +143,7 @@ _ph PH - _fom FOM - # - stop -+[[ $? ]] || exit 1 - # ================================================================= - # - # 9. use sequence -@@ -145,6 +153,7 @@ stop - $MR_TEST/molrep -f ../data/s100.mtz -m ../data/monomer.pdb -s ../data/s100.seq -po out/ -ps scr/ -i <<stop - # -------------------------------- - stop -+[[ $? ]] || exit 1 - # ================================================================= - # - # 10. Locked RF -@@ -157,6 +166,7 @@ _lock y - _file_tsrf ../data/srf.tab - _nsrf 1 - stop -+[[ $? ]] || exit 1 - # ================================================================= - # - # 11. Multi-monomer search using NCS, SELF = 'A' means to compute Self RF and -@@ -169,6 +179,7 @@ $MR_TEST/molrep -f ../data/s100.mtz -m ../data/monomer.pdb -m2 ../data/monomer.p - _self a - _nsrf 1 - stop -+[[ $? ]] || exit 1 - # ================================================================= - # - # 12. use pst -@@ -179,6 +190,7 @@ $MR_TEST/molrep -f ../data/pst.mtz -m ../data/model_pst.pdb -po out/ -ps scr/ -i - # -------------------------------- - # - stop -+[[ $? ]] || exit 1 - # ================================================================= - # - # 13. space group check -@@ -189,7 +201,8 @@ $MR_TEST/molrep -f ../data/test.mtz -m ../data/test_mod.pdb -po out/ -ps scr/ -i - # -------------------------------- - _sg all - # --stop -+s[[ $? ]] || exit 1 -+top - # ========================================================== - # - # 14. Example for finding HA position by MR solution. -@@ -206,6 +219,7 @@ _SIGFD SIGFD3 - # - _FUN d - stop -+[[ $? ]] || exit 1 - # ========================================================== - # - # 15. Example for HA search by multi-copy search -@@ -225,6 +239,7 @@ _diff h - _dyad y - _nmon 4 - stop -+[[ $? ]] || exit 1 - # ========================================================== - # - # 16. Example HA for search by translation function -@@ -242,6 +257,7 @@ _FUN t - _diff h - _nmon 4 - stop -+[[ $? ]] || exit 1 - # ========================================================== - # - # 17. Example for Self RF for Heavy Atom structure in derivative. -@@ -258,4 +274,5 @@ _SIGFD SIGFD3 - _FUN r - _diff h - stop -+[[ $? ]] || exit 1 - # ========================================================== |