5 #-----------------------------------------------------------------------------
6 #ORG: setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
7 #setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5-DFA-nmr.exe
8 #DZIALA: setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr.exe
9 setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr-SAXS.exe
10 #-----------------------------------------------------------------------------
11 #ORG: setenv DD /users2/czarek/UNRES/PARAM
12 setenv DD /users2/adam/unres/PARAM
13 setenv BONDPAR $DD/bond_AM1_ext_dum.parm
14 #setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
15 setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
16 setenv THETPARPDB $DD/thetaml_ext.5parm
17 setenv ROTPARPDB $DD/scgauss_ext.parm
18 setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
19 #setenv TORPAR $DD/pot_tor_G631_DIL_ext.parm
20 setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
21 setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
22 setenv ELEPAR $DD/electr_631Gdp_ext.parm
23 setenv SIDEPAR $DD/scinter_GB_ext_lip.parm
24 setenv FOURIER $DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
25 setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
26 setenv SCPPAR $DD/scp_ext.parm
27 setenv PATTERN $DD/patterns.cart
28 setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
29 setenv NMRPAR ${DD}/nmr.parm
30 #-----------------------------------------------------------------------------
33 setenv MPIRUN "/users2/local/mpich2-1.4.1p1_intel/bin/mpirun "
34 set NPROCS=`cat $PBS_NODEFILE | wc -l`
42 $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
45 #ORG: setenv WHAM_BIN /users2/czarek/UNRES/run/ADAM/wham_ifort_KCC_MPICH-okeanos_NEWCORR-SAXS-NMRAMB-Bfac.exe
46 #FAIL: setenv WHAM_BIN /users2/adam/bin/wham_ifort_MPICH-SC-HCD5-nmr-SAXS.exe
47 #DZIALA: setenv WHAM_BIN /users2/adam/unres/bin/wham/wham_ifort_MPICH-SC-HCD5-NMR.exe
48 setenv WHAM_BIN /users2/adam/bin/wham_ifort_MPICH-SC-HCD5-nmr-SAXS.exe
50 setenv SIDEP $DD/contact_ext.3.parm
52 setenv PREFIX file_wham
54 $MPIRUN -machinefile $PBS_NODEFILE -np 2 $WHAM_BIN
57 setenv line `awk '{}END{print int(NR*0.2)}' file_GB000.stat`
59 if ( `grep -c pdbref file.inp` ) then
60 tail -q -n +$line file_GB*.stat | awk '{if ( NF == 14 ) print}' >remd_all.stat
61 cat file_GB*.stat | awk '{if ( NF == 14 ) print}' > remd_all0.stat
63 tail -q -n +$line file_GB*.stat | awk '{if ( NF == 10 ) print}' >remd_all.stat
64 cat file_GB*.stat |awk '{if ( NF == 10 ) print}' > remd_all0.stat
66 ../files/matplotlib_hist.py $temperatures
67 rm remd_all.stat remd_all0.stat
70 setenv INPUT file_cluster
71 setenv INTIN file_wham
72 setenv OUTPUT file_cluster
75 setenv PRINTCOOR PRINT_PDB
76 #ORG: setenv CLUSTER_WHAM_BIN /users2/czarek/UNRES/run/ADAM/unres_clustMD-mult_ifort_MPICH_NEWCORR-SAXS-MRAMB-bfac.exe
77 setenv CLUSTER_WHAM_BIN /users2/adam/bin/unres_clustMD_ifort_MPICH-piasek_SC-HCD5-nmr-SAXS.exe
79 $MPIRUN -machinefile $PBS_NODEFILE -np 2 $CLUSTER_WHAM_BIN
81 if `awk '{cap=toupper($0); if (cap!=$0) {print 1;exit}}' file.seq` then
82 #no allatom conversion/refinementkx for proteins with D-aminoacids
83 ln -s file_wham_T*K_ave.pdb ave
84 sed -n '/ENERGY/,/ENDMDL/p' ave >tmp.pdb
85 setenv numstruc `grep ENERGY tmp.pdb|wc -l`
86 setenv allline `cat tmp.pdb|wc -l`
87 setenv onestruc `echo $allline "/" $numstruc| bc -l|sed 's/\.0*//'`
88 foreach i (`seq 2 2 $numstruc`)
89 setenv headval `echo $i "*" $onestruc|bc -l`
90 setenv halfi `echo $i/2|bc`
91 head -n $headval tmp.pdb | tail -n $onestruc >MODEL${halfi}.pdb
95 # proteins with L-aminoacids only
96 ln -s file_wham_T*K_ave.pdb ave
97 setenv numstruc `awk '/ENERGY/{i++}END{print i/2}' ave`
98 ../files/cluster2allatom.sh ave
101 #amber min refinement
102 foreach i (`seq 1 $numstruc`)
103 ../files/refine.sh MODEL$i.pdb $ssbond
107 /users2/local/pymol_1.6/pymol -c ../files/model.pml
109 if ( `grep -c pdbref file.inp` ) then
110 awk '{printf "%s%s%s\n",substr($0,0,21)," ",substr($0,23)}' plik.pdb > tmp.pdb
111 if ( -f "plik1ter.pdb" ) then
112 grep -v TER plik1ter.pdb | awk '{printf "%s%s%s\n",substr($0,0,21)," ",substr($0,23)}' > tmp.pdb
113 /users2/local/mmtsb/perl/convpdb.pl -setchain A -renumber 1 -out generic_noh plik.pdb |grep ATOM > plik1chain.pdb
114 /users2/local/mmtsb/perl/convpdb.pl -setchain B -renumber 1 -out generic_noh plik2.pdb |grep ATOM >> plik1chain.pdb
115 foreach i (`seq 1 $numstruc`)
116 sed /TER/q MODEL$i.pdb_ > tmp1.pdb
117 /users2/local/mmtsb/perl/convpdb.pl -setchain A -renumber 1 -out generic_noh tmp1.pdb |grep ATOM > MODEL${i}chain.pdb
118 sed '0,/TER/d' MODEL$i.pdb_ > tmp2.pdb
119 /users2/local/mmtsb/perl/convpdb.pl -setchain B -renumber 1 -out generic_noh tmp2.pdb |grep ATOM >> MODEL${i}chain.pdb
120 rm tmp1.pdb tmp2.pdb MODEL$i.pdb_
121 ../files/DockQ.py MODEL${i}chain.pdb plik1chain.pdb > dockq_$i.out
124 /users2/local/mmtsb/perl/convpdb.pl -renumber 1 -out generic tmp.pdb > plik1.pdb
127 foreach i (`seq 1 $numstruc`)
128 /users2/local/bin/tmscore MODEL${i}.pdb plik1.pdb > tmscore${i}.out
130 if (-e saxs.data) then
131 awk -f ../files/saxs_dist.awk plik1.pdb > plik_saxs.data
136 if (-e saxs.data) then
137 foreach i (`seq 1 $numstruc`)
138 awk -f ../files/saxs_dist.awk MODEL${i}.pdb > MODEL${i}_saxs.data
140 ../files/plot_saxs.py
144 if (-e file_wham_T*K_0001.nmr) then
145 setenv LD_LIBRARY_PATH `pwd`/../files/gnuplot:$LD_LIBRARY_PATH
146 foreach i (`seq -f "%04g" 1 $numstruc`)
147 set pl_cur=`ls -1 file_wham_T*K_${i}.nmr`
149 ../files/gnuplot/gnuplot ../files/nmr_cont.gnu
151 mv _a.png `basename $pl_cur nmr`png