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