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crenso
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/
crenso
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#!/bin/bash
echo ' '
echo ' =================================================='
echo ' == crenso V 1.0.5, SG, FB Feb 2021, MCTC UBonn =='
echo ' =================================================='
echo ""
# V 1.0.1 Sun Jan 31 23:37:16 CET 2021 -kow/oa_fine flag added, part3 on
# V 1.0.2 We Feb 10 12:04:11 CET 2021 -nmr, -help, -P, -O flags added
# V 1.0.3 Mo Feb 22 15:22:35 CET 2021 added printout
# V 1.0.4 Mo Jul 05 11:04:10 CET 2021 added vapor pressure option
# V 1.0.5 Mo Aug 09 15:41:23 CET 2021 added extended PES search again
mode=""
argcheck=y
or=off
nmr=off
OUT=crenso.out
T=6
setT=off # logical for T = threads in CREST
P=3 # threads in CENSO
O=2 # cores per thread in CENSO
censorc="$HOME/.censorc"
p3=off
printhelp=off
progress=on
change_solvent="off"
vp="off"
xt_search="off"
while [ "$argcheck" = "y" ]; do
if [ -n "$1" ]; then
case $1 in
"-l0" ) mode=0; p2=off ;; # single structure single-point xTB
"-l0opt" ) mode=0; p2=on ;; # " " DFT opt (check for geom. effect)
"-l1" ) mode=1; p2=off ;; # quick crest_combi + part0/1
"-l1opt" ) mode=1; p2=on ;; # " " + part0/1/2 ie DFT opt
"-l2" ) mode=2 ;; # full crest_combi + gesc+ part0/1/2 ie DFT opt
"-l3" ) mode=3; p2=on ;; # full crest_combi, NO-gesc, part0/1/2 in CENSO
# EWINS: CREST part0 part1
# 2.0 kcal here yields reasonable thermal averages while more for OR are taken
# 8 kcal in crest is required because we really wanna have the best in spectro mode while in thermo mode, a close to best is ok
# 3/4 kcal for part0 is something in between
"-pka" ) ec=6; ep0=3; ep1=2.0; run=pka; s1=h2o; s2=h2o; olev=lax ;; # thermo mode
"-kow" ) ec=6; ep0=3; ep1=2.0; run=kow; s1=h2o; s2=woctanol; olev=lax; p3=off; p1=on ;; # thermo mode
"-kow_fine") ec=6; ep0=3; ep1=2.0; run=kow; s1=h2o; s2=woctanol; olev=lax; p3=on; p1=off ;; # thermo mode
"-khw" ) ec=6; ep0=3; ep1=2.0; run=kow; s1=h2o; s2=hexane; olev=lax; p3=off; p1=on ;; # thermo mode
"-khw_fine") ec=6; ep0=3; ep1=2.0; run=kow; s1=h2o; s2=hexane; olev=lax; p3=on; p1=off ;; # thermo mode
"-koa" ) ec=6; ep0=3; ep1=2.0; run=kow; s1=gas; s2=octanol; olev=lax; p3=off; p1=on ;; # thermo mode
"-koa_fine") ec=6; ep0=3; ep1=2.0; run=kow; s1=gas; s2=octanol; olev=lax; p3=on; p1=off ;; # thermo mode
"-khda" ) ec=6; ep0=3; ep1=2.0; run=kow; s1=gas; s2=hexadecane; olev=lax; p3=off; p1=on ;; # thermo mode
"-khda_fine") ec=6; ep0=3; ep1=2.0; run=kow; s1=gas; s2=hexadecane; olev=lax; p3=on; p1=off ;; # thermo mode
"-or" ) shift; s1=$1; ec=8; ep0=4; ep1=2.5; run=or; or=on; olev=normal ;; # spectro mode
"-or_fine") shift; s1=$1; ec=10;ep0=5; ep1=3.0; run=or; or=on; olev=normal ;; # spectro mode
"-nmr" ) shift; s1=$1; ec=7; ep0=4; ep1=2.5; run=nmr; nmr=on; olev=lax; p1=on; p3=off ;; # property/spectra mode
"-T" ) shift; T=$1; setT=on ;;
"-P" ) shift; P=$1 ;; # independent parallel threads in CENSO --> P * O = T
"-O" ) shift; O=$1 ;; # number of cores for independent threads in CENSO --> P * O = T
"-inprc" ) shift; censorc=$1 ;; # explicit path to censorc
"-vp" ) shift; s1_alpb=$1; shift; s1_eps=$1; shift; s1_dcosmors=$1; s1='same'; s2=gas; run="vaporpressure"; vp="on"; ec=6; ep0=3; ep1=2.0; olev=lax; p3=off; p1=on ;; # calculate vapor pressure
"-vp_fine") shift; s1_alpb=$1; shift; s1_eps=$1; shift; s1_dcosmors=$1; s1='same'; s2=gas; run="vaporpressure"; vp="on"; ec=6; ep0=3; ep1=2.0; olev=lax; p3=on; p1=on ;; # calculate vapor pressure
"-temperature") shift; temperature=$1 ;;
"-xt" ) xt_search="on" ;;
"-h" ) printhelp="on";;
"--help" ) printhelp="on";;
esac
shift
else
argcheck=n
fi
done
if [ $printhelp == on ];then
echo ""
echo "Printing help message:"
echo ""
echo "-l0 = single structure mode for GFN2 opt input geometries"
echo "-l0opt = single structure mode for DFT opt input geometries (check or geom. effect)"
echo "-l1 = quick crest_combi + CENSO[part0/1]"
echo "-l1opt = quick crest_combi + CENSO[part0/1/2] i.e. DFT optimization"
echo "-l2 = DEPRECATED !!!!!!!! full crest_combi + gESC + CENSO[part0/1/2]"
echo "-l3 = full crest_combi + CENSO[part0/1/2] (NO gESC)"
echo "-pka = pka calculation for acid (A) and base (B) in water"
echo "-kow = 1-octanol/water partition coefficent calculation"
echo "-kow_fine = 1-octanol/water partition coefficient calculation using CENSO[part3] for COSMO-RS[FINE]"
echo "-khw = hexane/water partition coefficient calculation"
echo "-khw_fine = hexane/water partition coefficient calculation using CENSO[part3] for COSMO-RS[FINE]"
echo "-koa = 1-octanol/air partition coefficient calculation"
echo "-koa_fine = 1-octanol/air partition coefficient calculation using CENSO[part3] for COSMO-RS[FINE]"
echo "-khda = hexadecane/air partition coefficient calculation"
echo "-khda_fine = hexadecane/air partition coefficient calculation"
echo "-or [solvent] = optical roatatory dispersion calculation"
echo "-or_fine [solvent] = optical roatatory dispersion calculation using larger energy windows/thresholds"
echo "-nmr [solvent] = NMR calculation, settings are determined from the CENSO global configuration file"
echo "-vp [solvent_alpb] [epsilon] [solvent_dcosmors] = vapor pressure calculation: e.g. -vp thf 7.8 thf "
echo " only available with COSMO-RS "
echo "-vp_fine [solvent_alpb] [epsilon] [solvent_dcosmors] = vapor pressure calculation: e.g. -vp thf 7.8 thf "
echo " only available with COSMO-RS "
echo "-temperature [temperature] = temperature used in free energy evaluation in CENSO: e.g. -temperature 298.15"
echo "-T = number of threads used in CREST, can also be set by using P and O"
echo "-P = number of independent parallel threads in CENSO (P * O = T)"
echo "-O = number of cores per independent thread in CENSO (P * O = T)"
echo "-inprc = provide explicit absolute path to a CENSO global configuration file"
echo "-xt = Perform crest_combi with the extended FF and GFN2 PES search"
echo "-h = print help message"
echo ""
echo "General information:"
echo "Note: for -pka, the main (coord) dir must contain the correct .CHRG file for the acid"
echo "Many settings concerning CENSO are determined by the global configuration file ~/.censorc and"
echo "can be adjusted by the user."
echo "crest_combi and CENSO print their progress to stderr so that the overall run can be tracked."
echo "To keep this tracking information the stderr has to be saved as well, see example usage."
echo ""
echo "Example usage:"
echo " $ crenso -l1opt -pka -P 2 -O 3 >> output.crenso 2>&1 &"
echo ""
echo "Produce printout for pka kow after previous calculation:"
echo " $ crenso -pka > output.crenso &"
echo ""
echo "Please consider citing:"
echo "S. Grimme, F. Bohle, A. Hansen, P. Pracht, S. Spicher, and M. Stahn J. Phys. Chem. A 2021, 125, 19, 4039–4054."
echo "https://doi.org/10.1021/acs.jpca.1c00971"
exit
fi
# determine T from P and O
if [ $setT != on ];then
T=$((P * O))
printf "Total number of CPUs(threads) (T) is set to $T \n\n"
fi
startdir=$PWD
if [ -z "$temperature" ]; then
temperature=298.15
fi
if [ "$mode" != "" ]; then # run block (else just print)
########################## prepare
chrga=0
chrgb=0
uhfa=0
uhfb=0
if test -f .CHRG; then
chrga=$(cat .CHRG)
chrgb=$(cat .CHRG)
fi
if test -f .UHF; then
uhfa=$(cat .UHF)
uhfb=$(cat .UHF)
fi
if test -f .UHFA; then
uhfa=$(cat .UHFA)
uhfb=$(cat .UHFB)
fi
if [ "$run" == "pka" ]; then
echo 'Note: for -pka, the main (coord) dir must contain the correct .CHRG file for the acid'
chrgb=$(echo "scale=10; ($chrga-1)" | bc -l | gawk '{print $1}')
if test ! -d A; then
echo "generate A/B dirs first using pkaquick!"
exit
fi
if test ! -d B; then
echo "generate A/B dirs first using pkaquick!"
exit
fi
fi
for value in 'kow' 'kow_fine' 'koa' 'koa_fine' 'khw' 'khw_fine' 'khda' 'khda_fine'
do
if [ "$run" == "$value" ]; then
rm -rf A B
mkdir A
mkdir B
cp coord A
cp coord B
fi
done
if [ "$run" == "or" ]; then
rm -rf A
mkdir A
cp coord A
fi
if [ "$run" == "nmr" ]; then
echo 'Performing NMR property calculations'
echo 'All CENSO settings concerning NMR are read from your CENSO global configuration file .censorc'
rm -rf A
mkdir A
cp coord A
fi
if [ "$run" == "vaporpressure" ]; then
echo 'Performing vapor pressure calculation'
rm -rf A B
mkdir A
mkdir B
cp coord A
cp coord B
fi
censoversion=$(censo --version)
xtbversion=$(xtb --version 2>&1 |grep "version"|gawk '{print $4}')
crestversion=$(crest --version 2>&1 | grep "Version"|gawk '{print $2}')
echo "**************************************"
echo "CREST energy window : $ec kcal/mol"
echo "CENSO threshold part0: $ep0 kcal/mol"
echo "CENSO threshold part1: $ep1 kcal/mol"
echo "applied solvent1 : $s1"
echo "applied solvent2 : $s2"
echo "level treatment : $mode"
echo "property : $run"
echo "output file : $OUT"
echo "--------------------------------------"
echo "CENSO version : $censoversion"
echo "xTB version : $xtbversion"
echo "crest version : $crestversion"
echo "**************************************"
########################## run
for m in A B
do
s=$s1
uhf=$uhfa
chrg=$chrga
[ "$m" == "B" ] && { s=$s2; uhf=$uhfb; chrg=$chrgb; }
#echo "system " $m ":" $chrg $uhf $s
if [ "$m" == "B" ] && [ "$run" == "or" ]; then
echo -e "\n#>>># CRENSO: All done!"
exit
elif [ "$m" == "B" ] && [ "$run" == "nmr" ]; then
echo -e "\n#>>># CRENSO: All done!"
exit
fi
cd $m
echo -e "\n#>>># Starting calculation in $m charge= $chrg uhf= $uhf solvent= $s" |tee -a $OUT
if [ "$run" == "vaporpressure" ] && [ "$s" != "gas" ]; then
if [ -f "../same_solvents.json" ]; then
echo "Copying file same_solvents.json !!!"
cp ../same_solvents.json .
else
echo '{' >> same_solvent.json
echo ' "same":{' >> same_solvent.json
echo ' "cosmors": ["same", "same"],' >> same_solvent.json
echo ' "dcosmors": [null, "'$s1_dcosmors'"],' >> same_solvent.json
echo ' "xtb": [null, "'$s1_alpb'"],' >> same_solvent.json
echo ' "cpcm": [null, null],' >> same_solvent.json
echo ' "smd": [null, null],' >> same_solvent.json
echo ' "DC": '$s1_eps >> same_solvent.json
echo ' }' >> same_solvent.json
echo '}' >> same_solvent.json
fi
if [ "$mode" != "0" ]; then
echo "CREST is using alpb $s1_alpb"
fi
elif [ "$run" == "vaporpressure" ] && [ "$s" == "gas" ]; then
vp='off'
fi
echo "$uhf" > .UHF
echo "$chrg" > .CHRG
rm -rf enso* CONF*
if [ "$mode" = "0" ]; then
############## single structure mode for GFN2 opt input geometries ####
echo -e "#>>># Running single-structure mode in $m"
echo -e "#>>># Running single-structure mode in $m" >> $OUT
t2x coord > inp.xyz 2>/dev/null
if [ "$run" == "vaporpressure" ] && [ "$s" != "gas" ]; then
s=$s1_alpb
change_solvent="on"
fi
xtb inp.xyz --alpb $s --opt vtight >> $OUT
mv xtbopt.xyz gfn2_opt.xyz
x2t gfn2_opt.xyz > coord 2>/dev/null
echo -e "#>>># Running CENSO single-structure mode in $m"
echo -e "\n#>>># Running CENSO single-structure mode in $m \n" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$change_solvent" == "on" ]; then
s="same"
change_solvent="off"
fi
PARAMS0=(
-solvent "$s"
-chrg "$chrg"
-u "$uhf"
-inp gfn2_opt.xyz
-part0 off
-part1 "$p1"
-part2 "$p2"
-part3 "$p3"
-part4 "$nmr"
-OR "$or"
--vapor_pressure "$vp"
-optlevel2 "$olev"
-inprc "$censorc"
-P "$P"
-O "$O"
-progress "$progress"
)
time censo "${PARAMS0[@]}" >> $OUT
echo -e "#>>># CENSO: All done!"
echo -e "\n#>>># CENSO: All done!" >> $OUT
if [ "$run" == "nmr" ]; then
echo -e "#>>># Creating anmr_nucinfo and anmr_rotamer files for $m "
echo -e "\n#>>># Creating anmr_nucinfo and anmr_rotamer files for $m \n" >> $OUT
# create anmr_nucinfo and anmr_rotamer
t2x coord.enso_best > crest_rotamers_0.xyz 2>/dev/null
crest coord.enso_best -cregen -nmr >> $OUT
fi
fi
if [ "$mode" = "1" ]; then
############## quick crest_combi #############
echo -e "#>>># Running quick crest_combi in $m"
echo -e "#>>># Running quick crest_combi in $m" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$s" != "gas" ]; then
s=$s1_alpb
change_solvent="on"
fi
if [ "$run" == "nmr" ]; then
time crest_combi -s "$s" -q -ewin "$ec" -T "$T" -nmr >> $OUT
else
time crest_combi -s "$s" -q -ewin "$ec" -T "$T" >> $OUT
fi
echo -e "#>>># Running CENSO after quick crest_combi in $m"
echo -e "\n#>>># Running CENSO after quick crest_combi in $m \n" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$change_solvent" == "on" ]; then
s="same"
change_solvent="off"
fi
PARAMS1=(
-solvent "$s"
-chrg "$chrg"
-u "$uhf"
-inp crest_combi.xyz
-part0 on
-part0_threshold "$ep0"
-part1 on
-part1_threshold "$ep1"
-part2 "$p2"
-part3 "$p3"
-part4 "$nmr"
-OR "$or"
--vapor_pressure "$vp"
-optlevel2 "$olev"
--temperature "$temperature"
-inprc "$censorc"
-P "$P"
-O "$O"
-progress "$progress"
)
time censo "${PARAMS1[@]}" >> $OUT
echo -e "#>>># CENSO: All done!"
echo -e "\n#>>># CENSO: All done!" >> $OUT
fi
if [ "$mode" == "2" ]; then
############## full crest_combi GESC GFN2 + DFT opt #############
echo -e "#>>># Running full crest_combi in $m"
echo -e "#>>># Running full crest_combi in $m" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$s" != "gas" ]; then
s=$s1_alpb
change_solvent="on"
fi
#----------------------------------------------------------------------
PARAMS2crest=(
-s "$s"
-ewin "$ec"
-T "$T"
)
if [ "$run" = "nmr" ]; then
# create anmr_nucinfo anmr_rotamers
PARAMS2crest+=("-nmr")
elif [ "$run" = "or" ]; then
# increases number of clusters in crest_combi
PARAMS2crest+=("-or")
fi
if [ "$xt_search" == "on" ]; then
# search with FF + GFN2
PARAMS2crest+=("-xt")
fi
time crest_combi "${PARAMS2crest[@]}" >> $OUT
#----------------------------------------------------------------------
echo -e "#>>># Running CENSO after full crest_combi in $m "
echo -e "\n#>>># Running CENSO after full crest_combi in $m \n" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$change_solvent" == "on" ]; then
s="same"
change_solvent="off"
fi
PARAMS2start=(
-solvent "$s"
-chrg "$chrg"
-u "$uhf"
-inp crest_combi.xyz
-evaluate_rrho off
-part0 on
-part0_threshold "$ep0"
-part1 on
-part1_threshold "$ep1"
-part2 off
-part3 off
-part4 off
-OR off
--vapor_pressure off
--temperature "$temperature"
-inprc "$censorc"
-P "$P"
-O "$O"
-progress "$progress"
)
time censo "${PARAMS2start[@]}" >> $OUT
echo -e "#>>># CENSO: All done!"
echo -e "\n#>>># CENSO: All done!" >> $OUT
cp coord.enso_best coord
echo -e "#>>># Running CREST with geometric Energy Surface Correction (gESC) in $m"
echo -e "\n#>>># Running CREST with geometric Energy Surface Correction (gESC) in $m \n" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$s" != "gas" ]; then
s=$s1_alpb
change_solvent="on"
fi
time crest -gesc+ enso_ensemble_part1.xyz -gescopt loose -alpb "$s" -nocross -norotmd -mdlen x1.0 -ewin "$ep0" -T "$T" >> "$OUT"
crest -for crest_conformers.xyz --cluster tightincr -T "$T" >> $OUT
rm -rf enso* CONF*
echo -e "#>>># Running CENSO after CREST[gESC] search in $m"
echo -e "\n#>>># Running CENSO after CREST[gESC] search in $m \n" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$change_solvent" == "on" ]; then
s="same"
change_solvent="off"
fi
PARAMS2final=(
-solvent "$s"
-chrg "$chrg"
-u "$uhf"
-inp crest_clustered.xyz
-part0 on
-part0_threshold "$ep0"
-part1 on
-part1_threshold "$ep1"
-part2 on
-optlevel2 "$olev"
-part3 "$p3"
-part4 "$nmr"
-OR "$or"
--vapor_pressure "$vp"
--temperature "$temperature"
-inprc "$censorc"
-P "$P"
-O "$O"
-progress "$progress"
)
time censo "${PARAMS2final[@]}" >> $OUT
echo -e "#>>># CENSO: All done!"
echo -e "\n#>>># CENSO: All done!" >> $OUT
fi
################################################################################
if [ "$mode" == "3" ]; then
# MODE3 = CREST_COMBI + CENSO with optimization (NO gESC)
############## full crest_combi GFN2 + DFT opt #############
echo -e "#>>># Running full crest_combi in $m in MODE 3 (no gESC)"
echo -e "#>>># Running full crest_combi in $m in MODE 3 (no gESC)" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$s" != "gas" ]; then
s=$s1_alpb
change_solvent="on"
fi
#----------------------------------------------------------------------
PARAMS3crest=(
-s "$s"
-ewin "$ec"
-T "$T"
)
if [ "$run" = "nmr" ]; then
# create anmr_nucinfo anmr_rotamers
PARAMS3crest+=("-nmr")
elif [ "$run" = "or" ]; then
# increases number of clusters in crest_combi
PARAMS3crest+=("-or")
fi
if [ "$xt_search" == "on" ]; then
# search with FF + GFN2
PARAMS2crest+=("-xt")
fi
time crest_combi "${PARAMS3crest[@]}" >> $OUT
#----------------------------------------------------------------------
rm -rf enso* CONF*
echo -e "#>>># Running CENSO after full crest_combi in $m "
echo -e "\n#>>># Running CENSO after full crest_combi in $m \n" >> $OUT
if [ "$run" == "vaporpressure" ] && [ "$change_solvent" == "on" ]; then
s="same"
change_solvent="off"
fi
PARAMS3=(
-solvent "$s"
-chrg "$chrg"
-u "$uhf"
-inp crest_combi.xyz
-part0 on
-part0_threshold "$ep0"
-part1 on
-part1_threshold "$ep1"
-part2 on
-optlevel2 "$olev"
-part3 "$p3"
-part4 "$nmr"
-OR "$or"
--vapor_pressure "$vp"
--temperature "$temperature"
-inprc "$censorc"
-P "$P"
-O "$O"
-progress "$progress"
)
time censo "${PARAMS3[@]}" >> $OUT
echo -e "#>>># CENSO: All done!"
echo -e "\n#>>># CENSO: All done!" >> $OUT
fi
################################################################################
cd "$startdir"
done
fi # run block
if [ "$run" == "vaporpressure" ]; then
printf "\n====================================================\n"
echo "Vapor pressure evaluation: "
# p = p0 * exp(-ΔG/RT)
# ΔG = Gvapor -Gliquid
temperature=$(echo "$temperature" | gawk '{printf " %12.2f\n", $1}')
for i in 1 2 3
do
gvap=$(grep "<<==part$i==" B/crenso.out | tail -n 1 | gawk '{printf" %12.7f\n", $4}')
fromvap=$(grep "<<==part$i==" B/crenso.out | tail -n 1 | gawk '{print $5}')
gliq=$(grep "<<==part$i==" A/crenso.out | tail -n 1 | gawk '{printf" %12.7f\n", $5}')
fromliq=$(grep "<<==part$i==" A/crenso.out | tail -n 1 | gawk '{print $6}')
if [ $i == 3 ]; then
fromvap="<<==part$i=="
fromliq="<<==part$i=="
fi
if [ "$gvap" != "" ]; then
echo "G_vap = $gvap a.u. $fromvap"
echo "G_liq = $gliq a.u. $fromliq"
dG=$(echo "$gvap $gliq" |gawk '{printf " %12.2f\n", ($1-$2)*627.50947428}')
echo "ΔG = $dG kcal/mol"
vwork=$(echo "$temperature" | gawk '{printf" %12.2f\n", 0.001987204258641*$1*log(1/24.789561955/298.15*$1)}')
echo "vwork = $vwork kcal/mol"
p=$(echo "$gvap $vwork $gliq $temperature" |gawk '{printf " %12.5f\n", exp(-(($1+$2/627.50947428-$3)*627.50947428)/($4 * 0.001987204258641))*100}')
echo "temperature = $temperature K"
echo "vapor pressure = $p kPa"
echo ""
fi
done
echo "===================================================="
echo -e "\n#>>># CRENSO: All done!"
exit
fi
########################## print result (if no part1/2 out is present, a printout error message appears which can be ignored)
# the pKa fit is specific for r2SCAN-3c and H2O
dg1=0
dg2=0
dg3=0
echo "================================================"
if [ "$s1" == "gas" ]; then
g13=`grep '<<==part3==' A/$OUT | tail -1 | gawk '{print $4}'`
else
g13=`grep '<<==part3==' A/$OUT | tail -1 | gawk '{print $5}'`
fi
g23=`grep '<<==part3==' B/$OUT | tail -1 | gawk '{print $5}'`
if [ "$g13" != "" ]; then
dg3=$(echo "scale=10; ($g23-($g13))*627.50947428" | bc -l | gawk '{printf " %12.6f\n", $1}')
logk3=$(echo "scale=10; ($dg3)" | bc -l | gawk '{printf " %12.6f\n", ($1/0.592452)/2.302585}')
pkal3=$(echo "scale=10; ($logk3)" | bc -l | gawk '{printf " %12.3f\n", $1*0.890-170.0}')
pka33=$(echo "scale=10; ($logk3)" | bc -l | gawk '{printf " %12.3f\n", -1656.7+23.185*$1-0.11103*$1*$1+0.0001835*$1*$1*$1}')
echo $g13 $g23 " G (A/B) part3"
fi
if [ "$s1" == "gas" ]; then
g11=`grep '<<==part1==' A/$OUT | tail -1 | gawk '{print $4}'`
else
g11=`grep '<<==part1==' A/$OUT | tail -1 | gawk '{print $5}'`
fi
g21=`grep '<<==part1==' B/$OUT | tail -1 | gawk '{print $5}'`
if [ "$g11" != "" ]; then
dg1=$(echo "scale=10; ($g21-($g11))*627.50947428" | bc -l | gawk '{printf " %12.6f\n", $1}')
logk1=$(echo "scale=10; ($dg1)" | bc -l | gawk '{printf " %12.6f\n", ($1/0.592452)/2.302585}')
pkal1=$(echo "scale=10; ($logk1)" | bc -l | gawk '{printf " %12.3f\n", $1*0.890-170.0}')
pka31=$(echo "scale=10; ($logk1)" | bc -l | gawk '{printf " %12.3f\n", -1656.7+23.185*$1-0.11103*$1*$1+0.0001835*$1*$1*$1}')
echo $g11 $g21 " G (A/B) part1"
fi
if [ "$s1" = "gas" ]; then
g12=`grep '<<==part2==' A/$OUT | tail -1 | gawk '{print $4}'`
else
g12=`grep '<<==part2==' A/$OUT | tail -1 | gawk '{print $5}'`
fi
g22=`grep '<<==part2==' B/$OUT | tail -1 | gawk '{print $5}'`
if [ "$g12" != "" ]; then
dg2=$(echo "scale=10; ($g22-($g12))*627.50947428" | bc -l | gawk '{printf " %12.6f\n", $1}')
logk2=$(echo "scale=10; ($dg2)" | bc -l | gawk '{printf " %12.6f\n", ($1/0.592452)/2.302585}')
pkal2=$(echo "scale=10; ($logk2)" | bc -l | gawk '{printf " %12.3f\n", $1*0.890-170.0}')
pka32=$(echo "scale=10; ($logk2)" | bc -l | gawk '{printf " %12.3f\n", -1656.7+23.185*$1-0.11103*$1*$1+0.0001835*$1*$1*$1}')
echo $g12 $g22 " G (A/B) part2"
fi
if test -f A/coord.enso_best; then
a=`head -1 A/coord.enso_best | gawk '{print $5}'`
b=`head -1 B/coord.enso_best | gawk '{print $5}'`
echo $a $b
fi
if [ "$run" == "pka" ]; then
echo $pka31 $pkal1 " pka (qubic fit), pka(lin fit) part1"
echo $pka32 $pkal2 " pka (qubic fit), pka(lin fit) part2"
else
logk1=$(echo "scale=10; ($dg1)" | bc -l | gawk '{printf " %12.6f\n", (-$1/0.592452)/2.302585}')
logk2=$(echo "scale=10; ($dg2)" | bc -l | gawk '{printf " %12.6f\n", (-$1/0.592452)/2.302585}')
logk3=$(echo "scale=10; ($dg3)" | bc -l | gawk '{printf " %12.6f\n", (-$1/0.592452)/2.302585}')
echo "$logk1 logK $s2-$s1 part1"
echo "$logk2 logK $s2-$s1 part2"
echo "$logk3 logK $s2-$s1 part3"
fi
echo "================================================"
echo -e "\n#>>># CRENSO: All done!"