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mq: ff2 up tests
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mmagnus committed Nov 14, 2021
1 parent 169087e commit 485b814
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Showing 5 changed files with 8 additions and 10 deletions.
7 changes: 4 additions & 3 deletions rna_tools/tools/mq/FARFAR2/test.sh
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./rna_mq_farfar2.py test/3e5f_output4_01-000001_AA+ResnShift.pdb | tee test/farna.csv # && open test/farna.csv
./rna_mq_farfar2.py -r test/3e5f_output4_01-000001_AA+ResnShift.pdb | tee test/farna_hires.csv # && open test/farna_hires.csv
#../mqaprnascore.py test/3e*.pdb -t FARNA -o test/mqaprnascore.csv
rm test/*log
#./rna_mq_farfar2.py test/3e5f_output4_01-000001_AA+ResnShift.pdb | tee test/farna.csv # && open test/farna.csv
#./rna_mq_farfar2.py -r test/3e5f_output4_01-000001_AA+ResnShift.pdb | tee test/farna_hires.csv # && open test/farna_hires.csv
../rna_mq_collect.py -f test/3e*.pdb -t FARFAR2_hires -o test/rna_mq_collect.csv
2 changes: 1 addition & 1 deletion rna_tools/tools/mq/FARFAR2/test/farna.csv
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id,fn,farna_score_lowres,farna_rna_vdw,farna_rna_base_backbone,farna_rna_backbone_backbone,farna_rna_repulsive,farna_rna_base_pair,farna_rna_base_axis,farna_rna_base_stagger,farna_rna_base_stack,farna_rna_base_stack_axis,farna_rna_rg,farna_atom_pair_constraint,farna_linear_chainbreak
1,3e5f_output4_01-000001_AA+ResnShift.pdb,-290.936,0.0,3.121,-13.566,-0.392,12.402,-178.387,-21.268,-80.734,-12.981,-16.63,17.498,0.0,0.0,0.0
1,3e5f_output4_01-000001_AA+ResnShift.pdb,-290.936,3.121,-13.566,-0.392,12.402,-178.387,-21.268,-80.734,-12.981,-16.63,17.498,0.0,0.0
2 changes: 1 addition & 1 deletion rna_tools/tools/mq/FARFAR2/test/farna_hires.csv
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id,fn,ff2_score_hires,ff2_fa_atr,ff2_fa_rep,ff2_fa_intra_rep,ff2_lk_nonpolar,ff2_fa_elec_rna_phos_phos,ff2_rna_torsion,ff2_suiteness_bonus,ff2_rna_sugar_close,ff2_fa_stack,ff2_stack_elec,ff2_geom_sol_fast,ff2_bond_sr_bb_sc,ff2_hbond_lr_bb_sc,ff2_hbond_sc,ff2_ref,ff2_free_suite,ff2_free_2HOprime,ff2_intermol,ff2_other_pose,ff2_loop_close,ff2_linear_chainbreak_hires
1,3e5f_output4_01-000001_AA+ResnShift.pdb,-99.634,-180.789,24.999,2.076,-6.91,-1.594,29.871,0.0,4.618,-118.632,-17.526,49.542,-0.694,-2.241,-71.115,188.76,0.0,0.0,0.0,0.0,0.0,0.0
1,3e5f_output4_01-000001_AA+ResnShift.pdb,-99.377,-180.445,25.058,2.078,-6.92,-1.698,29.894,0.0,4.553,-118.462,-17.696,49.496,-0.706,-2.292,-70.999,188.76,0.0,0.0,0.0,0.0,0.0,0.0
5 changes: 0 additions & 5 deletions rna_tools/tools/mq/FARFAR2/test/mqaprnascore-interactive.csv

This file was deleted.

2 changes: 2 additions & 0 deletions rna_tools/tools/mq/FARFAR2/test/rna_mq_collect.csv
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id,fn,ff2_score_hires,ff2_fa_atr,ff2_fa_rep,ff2_fa_intra_rep,ff2_lk_nonpolar,ff2_fa_elec_rna_phos_phos,ff2_rna_torsion,ff2_suiteness_bonus,ff2_rna_sugar_close,ff2_fa_stack,ff2_stack_elec,ff2_geom_sol_fast,ff2_bond_sr_bb_sc,ff2_hbond_lr_bb_sc,ff2_hbond_sc,ff2_ref,ff2_free_suite,ff2_free_2HOprime,ff2_intermol,ff2_other_pose,ff2_loop_close,ff2_linear_chainbreak_hires
1,3e5f_output4_01-000001_AA+ResnShift.pdb,-99.377,-180.445,25.058,2.078,-6.92,-1.698,29.894,0.0,4.553,-118.462,-17.696,49.496,-0.706,-2.292,-70.999,188.76,0.0,0.0,0.0,0.0,0.0,0.0

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