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Copy pathIQAEne.awk
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IQAEne.awk
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#############################################################################
#
# IQAEne
#
# Script for extracting interaction energies from AIMALL calculation
#
# Tutorial:
# 1) Fill in user edit section
# 2) Run "awk -f IQAEne.awk" in the terminal
# 3) For output into file run as "awk -f IQAExtractor.awk > file.txt"
# 4) Carefully check results, especially your definition of fragments and sum files
#
# Author: Ivo Durnik
# Contact: [email protected]
#
#############################################################################
BEGIN {
#############################################################################
# START OF USER EDIT SECTION
# Specify Sum files
#
# AB
ABSumFile = "examples/at.sum"
# A(Complex,Free) / B(Complex,Free)
AFreeSumFile = "examples/t.sum"
BFreeSumFile = "examples/a.sum"
# A(Opt,Free) / B(Opt,Free)
AOptSumFile = "examples/t_opt.sum"
BOptSumFile = "examples/a_opt.sum"
# Specify atom numbers inside ABSumFile
#
# Syntax: "1,2,3" OR "1-3" OR "1-2,3"
fragmentA = "1-15"
fragmentB = "16-30"
# Produce xyz files to check fragment selection? (yes = 1 / no = 0)
#
# If control=1, script will write xyz files extracted from AIMALL sum files
# (AB.xyz, A.xyz, AFree.xyz, AOpt.xyz, B.xyz, BFree.xyz, BOpt.xyz)
# Complex is splited according to user selection
control = 1;
# Change reference state, default "all" to consider all atoms in Free and Opt sum files,
# don't change unless you know what you are doing
#
# Syntax: "all" OR "1,2,3" OR "1-3" OR "1-2,3"
refA = "all"
refB = "all"
# END OF USER EDIT SECTION
#############################################################################
#############################################################################
# PREPARE ANALYSIS
#############################################################################
# a.u. -> Angstrom
au = 0.529177249;
# a.u. -> kcal/mol
kcal = 627.509608;
# Helper variables
currentFile = "";
i = 0;
fileN = 1;
myNR = 1;
N = 1;
NA = 1;
NB = 1;
NAFree = 1;
NBFree = 1;
NACountFree = 1;
NBCountFree = 1;
NAOpt = 1;
NBOpt = 1;
NACountOpt = 1;
NBCountOpt = 1;
pos = 0;
pos2 = 0;
bool1 = 0;
bool2 = 0;
bool3 = 0;
bool4 = 0;
# Tell awk which files to process (order matters)
ARGV[1] = ABSumFile;
ARGV[2] = AFreeSumFile;
ARGV[3] = BFreeSumFile;
ARGV[4] = AOptSumFile;
ARGV[5] = BOptSumFile;
ARGC = 6;
# Split atom numbers defining molecular fragments into arrays
NsetA = split(fragmentA, setA, ",");
for(i in setA) {
NSubSet = split(setA[i], subSet, "-");
if(NSubSet > 1) {
for(j = subSet[1]; j <= subSet[2]; j++) {
if(j == subSet[1]){
delete setA[i];
NsetA++
}
setA[NsetA] = j;
NsetA++;
}
}
}
NsetB = split(fragmentB, setB, ",");
for(i in setB) {
NSubSet = split(setB[i], subSet, "-");
if(NSubSet > 1) {
for(j = subSet[1]; j <= subSet[2]; j++) {
if(j == subSet[1]){
delete setB[i];
NsetB++
}
setB[NsetB] = j;
NsetB++;
}
}
}
# Split atom numbers for reference states
if(refA != "all") {
NsetRefA = split(refA, setRefA, ",");
for(i in setRefA) {
NSubSet = split(setRefA[i], subSet, "-");
if(NSubSet > 1) {
for(j = subSet[1]; j <= subSet[2]; j++) {
if(j == subSet[1]) {
delete setRefA[i];
NsetRefA++
}
setRefA[NsetRefA] = j;
NsetRefA++;
}
}
}
}
if(refB != "all") {
NsetRefB = split(refB, setRefB, ",");
for(i in setRefB) {
NSubSet = split(setRefB[i], subSet, "-");
if(NSubSet > 1) {
for(j = subSet[1]; j <= subSet[2]; j++) {
if(j == subSet[1]) {
delete setRefB[i];
NsetRefB++
}
setRefB[NsetRefB] = j;
NsetRefB++;
}
}
}
}
# Check if fragments overlap
for(i in setA) {
for(j in setB) {
if( setA[i]==setB[j] ) {
printf("Fragment selection overlaps!\n");
printf("A: %s\n", fragmentA);
printf("B: %s\n", fragmentB);
exitSwitch = 1;
exit 1;
}
}
}
# Check if control set properly
if( control!=1 && control!=0 ) {
printf("Control output not set properly!\n");
printf("1, or 0 expected, but was \"%s\" \n", control);
exitSwitch = 1;
exit 1;
}
}
#############################################################################
# COLLECT DATA
#############################################################################
{
#
# Process AB Complex Sum File
#
if(fileN == 1) {
# Get Atom Info
if($0 == "Nuclear Charges and Cartesian Coordinates:") {
bool1 = 1;
pos = myNR;
}
if(bool1 == 1 && NF != 0 && myNR > pos+3){
AB[N] = $1;
ABx[N] = $3;
ABy[N] = $4;
ABz[N] = $5;
for(atom in setA) {
if(setA[atom] == N) {
A[NA] = $1;
Ax[NA] = $3;
Ay[NA] = $4;
Az[NA] = $5;
NA++;
break;
}
}
for(atom in setB) {
if(setB[atom] == N) {
B[NB] = $1;
Bx[NB] = $3;
By[NB] = $4;
Bz[NB] = $5;
NB++;
break;
}
}
N++;
}
if(NF == 0) {
bool1=0;
}
# Get Self Energy
if($0 == "IQA Intraatomic (\"Self\") Energy Components:"){
bool3=1;
pos=myNR;
}
if( bool3 == 1 && myNR > pos+12){
posA = 0;
atomA = -1;
for( atom in A) {
if(A[atom] == $1){
posA = 1;
atomA = atom;
break;
}
}
posB = 0;
atomB = -1;
for(atom in B){
if(B[atom] == $1){
posB = 1;
atomB = atom;
break;
}
}
if (posA == 1) {
ASelfT[atomA] = $3;
ASelfVne[atomA] = $4;
ASelfVeeC[atomA] = $6;
ASelfVeeX[atomA] = $7;
ASelfVel[atomA] = $4+$6;
}
if (posB == 1) {
BSelfT[atomB] = $3;
BSelfVne[atomB] = $4;
BSelfVeeC[atomB] = $6;
BSelfVeeX[atomB] = $7;
BSelfVel[atomB] = $4+$6;
}
}
if( bool3 == 1 && myNR == pos+12+N-1 ) {
bool3 = 0;
}
# Get Interfragment Interaction
if($0 == "IQA Diatomic \"Interaction\" Energy Components:"){
bool2 = 1;
pos = myNR;
# Initialize variables for first cycle
for(i=1; i<NA; i++) {
ABVne[i] = 0.0;
ABVen[i] = 0.0;
ABVnn[i] = 0.0;
ABVeeC[i] = 0.0;
ABVeeX[i] = 0.0;
ABVel[i] = 0.0;
}
}
if( bool2 == 1 && NF != 0 && myNR > pos+13){
posA = 0;
atomA = -1;
for( atom in A) {
if(A[atom] == $1){
posA = 1;
atomA = atom;
} else if(A[atom] == $2) {
posA = 2;
atomA = atom;
}
}
posB = 0;
atomB = -1;
for(atom in B){
if(B[atom] == $1){
posB = 1;
atomB = atom;
} else if(B[atom] == $2){
posB = 2;
atomB = atom;
}
}
if( (posA==1 && posB==2) || (posB==1 && posA==2) ) {
ABVne[atomA] += $4;
ABVen[atomA] += $5;
ABVnn[atomA] += $7;
ABVeeC[atomA] += $8;
ABVeeX[atomA] += $9;
ABVel[atomA] += $4+$5+$7+$8;
}
}
if( NF == 0 ) {
bool2 = 0;
}
#Get Intrafragment interaction
if( $0 == "IQA Atomic Contributions to Diatomic \"Interaction\" Energy Components:" ){
bool4 = 1;
pos = myNR;
sectionCount = 1;
# Initialize for first cycle
for(i=1; i<NA; i++) {
AVne[i] = 0.0;
AVen[i] = 0.0;
AVnn[i] = 0.0;
AVeeC[i] = 0.0;
AVeeX[i] = 0.0;
AVel[i] = 0.0;
}
for(i=1; i<NB; i++) {
BVne[i] = 0.0;
BVen[i] = 0.0;
BVnn[i] = 0.0;
BVeeC[i] = 0.0;
BVeeX[i] = 0.0;
BVel[i] = 0.0;
}
}
if( bool4 == 1 && myNR == pos+30 ) {
read = 1;
}
if( bool4 == 1 && read == 1 && NF == 9 && sectionCount <= N){
posA1 = 0;
posA2 = 0;
atomA1 = -1;
atomA2 = -1;
for( atom in A) {
if(A[atom] == $1){
posA1 = 1;
atomA1 = atom;
}
if(A[atom] == $2) {
posA2 = 1;
atomA2 = atom;
}
}
posB1 = 0;
posB2 = 0;
atomB1 = -1;
atomB2 = -1;
for(atom in B){
if(B[atom] == $1){
posB1 = 1;
atomB1 = atom;
}
if(B[atom] == $2){
posB2 = 1;
atomB2 = atom;
}
}
if( posA1 == 1 && posA2 == 1 ) {
AVne[atomA1] += $4*2;
AVen[atomA1] += $5*2;
AVnn[atomA1] += $7*2;
AVeeC[atomA1] += $8*2;
AVeeX[atomA1] += $9*2;
AVel[atomA1] += ($4+$5+$7+$8)*2;
}
if( posB1 == 1 && posB2 == 1 ) {
BVne[atomB1] += $4*2;
BVen[atomB1] += $5*2;
BVnn[atomB1] += $7*2;
BVeeC[atomB1] += $8*2;
BVeeX[atomB1] += $9*2;
BVel[atomB1] += ($4+$5+$7+$8)*2;
}
}
if( bool4 == 1 && read == 1 && NF == 1 ) {
read = 0;
pos2 = myNR;
sectionCount++;
}
if( bool4 == 1 && myNR == pos2+6 ) {
read = 1;
}
if( sectionCount == N ) {
bool4 = 0;
}
#
# Process A Free Sum File
#
} else if (fileN == 2) {
# Get Atom Info
if($0 == "Nuclear Charges and Cartesian Coordinates:"){
bool1 = 1;
pos = myNR;
}
if(bool1 == 1 && NF != 0 && myNR > pos+3){
if(refA == "all") {
AFree[NAFree] = $1;
AFreex[NAFree] = $3;
AFreey[NAFree] = $4;
AFreez[NAFree] = $5;
NAFree++;
} else {
for(atom in setRefA) {
if(setRefA[atom] == NACountFree) {
AFree[NAFree] = $1;
AFreex[NAFree] = $3;
AFreey[NAFree] = $4;
AFreez[NAFree] = $5;
NAFree++;
break;
}
}
}
NACountFree++;
}
if(NF == 0 ) {
bool1 = 0;
}
# Get Self Energy
if($0 == "IQA Intraatomic (\"Self\") Energy Components:"){
bool3 = 1;
pos = myNR;
}
if( bool3 == 1 && myNR > pos+12){
atomA = -1
for(atom in AFree){
if(AFree[atom] == $1){
AFreeSelfT[atom] = $3;
AFreeSelfVne[atom] = $4;
AFreeSelfVeeC[atom] = $6;
AFreeSelfVeeX[atom] = $7;
AFreeSelfVel[atom] = $4+$6;
}
}
#AFreeSelfT[atomA] = $3;
#AFreeSelfVne[atomA] = $4;
#AFreeSelfVeeC[atomA] = $6;
#AFreeSelfVeeX[atomA] = $7;
#AFreeSelfVel[atomA] = $4+$6;
}
if( bool3 == 1 && myNR == pos+12+NAFree-1 ) {
bool3 = 0;
}
#Get Intrafragment interaction
if( $0 == "IQA Atomic Contributions to Diatomic \"Interaction\" Energy Components:" ){
bool4 = 1;
pos = myNR;
sectionCount = 1;
# Initialize for first cycle
for(i=1; i<NA; i++) {
AFreeVne[i] = 0.0;
AFreeVen[i] = 0.0;
AFreeVnn[i] = 0.0;
AFreeVeeC[i] = 0.0;
AFreeVeeX[i] = 0.0;
AFreeVel[i] = 0.0;
}
}
if( bool4 == 1 && myNR == pos+30 ) {
read = 1;
}
if( bool4 == 1 && read == 1 && NF == 9 && sectionCount <= N){
posA1 = 0;
posA2 = 0;
atomA1 = -1;
atomA2 = -1;
atomA = -1;
for( atom in AFree) {
if(AFree[atom] == $1){
posA1 = 1;
atomA1 = atom;
}
if(AFree[atom] == $2) {
posA2 = 2;
atomA2 = atom;
}
}
if( posA1 == 1 && posA2 == 2 ) {
AFreeVne[atomA1] += $4*2;
AFreeVen[atomA1] += $5*2;
AFreeVnn[atomA1] += $7*2;
AFreeVeeC[atomA1] += $8*2;
AFreeVeeX[atomA1] += $9*2;
AFreeVel[atomA1] += ($4+$5+$7+$8)*2;
}
}
if( bool4 == 1 && read == 1 && NF == 1 ) {
read = 0;
pos2 = myNR;
sectionCount++;
}
if( bool4 == 1 && myNR == pos2+6 ) {
read = 1;
}
if( sectionCount == NA ) {
bool4 = 0;
}
#
# Process B Free Sum File
#
} else if (fileN == 3) {
# Get Atom Info
if($0 == "Nuclear Charges and Cartesian Coordinates:"){
bool1 = 1;
pos = myNR;
}
if(bool1 == 1 && NF != 0 && myNR > pos+3){
if(refB == "all") {
BFree[NBFree] = $1;
BFreex[NBFree] = $3;
BFreey[NBFree] = $4;
BFreez[NBFree] = $5;
NBFree++;
} else {
for(atom in setRefB) {
if(setRefB[atom] == NBCountFree) {
BFree[NBFree] = $1;
BFreex[NBFree] = $3;
BFreey[NBFree] = $4;
BFreez[NBFree] = $5;
NBFree++;
break;
}
}
}
NBCountFree++;
}
if(NF == 0) {
bool1=0;
}
# Get Self Energy
if($0 == "IQA Intraatomic (\"Self\") Energy Components:"){
bool3 = 1;
pos = myNR;
}
if( bool3 == 1 && myNR > pos+12){
for(atom in BFree){
if(BFree[atom] == $1){
atomB = atom;
}
}
BFreeSelfT[atomB] = $3;
BFreeSelfVne[atomB] = $4;
BFreeSelfVeeC[atomB] = $6;
BFreeSelfVeeX[atomB] = $7;
BFreeSelfVel[atomB] = $4+$6;
}
if( bool3 == 1 && myNR == pos+12+NBFree-1 ) {
bool3 = 0;
}
#Get Intrafragment interaction
if( $0 == "IQA Atomic Contributions to Diatomic \"Interaction\" Energy Components:" ){
bool4 = 1;
pos = myNR;
sectionCount=1;
# Initialize for first cycle
for(i=1; i<NBFree; i++) {
BFreeVne[i] = 0.0;
BFreeVen[i] = 0.0;
BFreeVnn[i] = 0.0;
BFreeVeeC[i] = 0.0;
BFreeVeeX[i] = 0.0;
BFreeVel[i] = 0.0;
}
}
if( bool4==1 && myNR==pos+30 ) {
read = 1;
}
if( bool4 == 1 && read == 1 && NF == 9 && sectionCount <= N){
posB1 = 0;
posB2 = 0;
atomB1 = -1;
atomB2 = -1;
for( atom in BFree) {
if(BFree[atom] == $1){
posB1 = 1;
atomB1 = atom;
}
if(BFree[atom] == $2) {
posB2 = 2;
atomB2 = atom;
}
}
if( posB1 == 1 && posB2 == 2 ) {
BFreeVne[atomB1] += $4*2;
BFreeVen[atomB1] += $5*2;
BFreeVnn[atomB1] += $7*2;
BFreeVeeC[atomB1] += $8*2;
BFreeVeeX[atomB1] += $9*2;
BFreeVel[atomB1] += ($4+$5+$7+$8)*2;
}
}
if( bool4 == 1 && read == 1 && NF == 1 ) {
read = 0;
pos2 = myNR;
sectionCount++;
}
if( bool4 == 1 && myNR == pos2+6 ) {
read = 1;
}
if( sectionCount == NBFree ) {
bool4 = 0;
}
#
# Process A(Opt) Sum File
#
} else if (fileN == 4) {
# Get Atom Info
if($0 == "Nuclear Charges and Cartesian Coordinates:"){
bool1 = 1;
pos = myNR;
}
if(bool1 == 1 && NF != 0 && myNR > pos+3) {
if(refA == "all") {
AOpt[NAOpt] = $1;
AOptx[NAOpt] = $3;
AOpty[NAOpt] = $4;
AOptz[NAOpt] = $5;
NAOpt++;
} else {
for(atom in setRefA) {
if(setRefA[atom] == NACountOpt) {
AOpt[NAOpt] = $1;
AOptx[NAOpt] = $3;
AOpty[NAOpt] = $4;
AOptz[NAOpt] = $5;
NAOpt++;
break;
}
}
}
NACountOpt++;
}
if(NF == 0 ) {
bool1 = 0;
}
# Get Self Energy
if($0 == "IQA Intraatomic (\"Self\") Energy Components:"){
bool3 = 1;
pos = myNR;
}
if( bool3 == 1 && myNR > pos+12){
for(atom in AOpt){
if(AOpt[atom] == $1){
atomA = atom;
}
}
AOptSelfT[atomA] = $3;
AOptSelfVne[atomA] = $4;
AOptSelfVeeC[atomA] = $6;
AOptSelfVeeX[atomA] = $7;
AOptSelfVel[atomA] = $4+$6;
}
if( bool3 == 1 && myNR == pos+12+NAOpt-1 ) {
bool3 = 0;
}
#Get Intrafragment interaction
if( $0 == "IQA Atomic Contributions to Diatomic \"Interaction\" Energy Components:" ){
bool4 = 1;
pos = myNR;
sectionCount = 1;
# Initialize for first cycle
for(i=1; i<NA; i++) {
AOptVne[i] = 0.0;
AOptVen[i] = 0.0;
AOptVnn[i] = 0.0;
AOptVeeC[i] = 0.0;
AOptVeeX[i] = 0.0;
AOptVel[i] = 0.0;
}
}
if( bool4 == 1 && myNR == pos+30 ) {
read = 1;
}
if( bool4 == 1 && read == 1 && NF == 9 && sectionCount <= N){
posA1 = 0;
posA2 = 0;
atomA1 = -1;
atomA2 = -1;
atomA = -1;
for( atom in AOpt) {
if(AOpt[atom] == $1){
posA1 = 1;
atomA1 = atom;
}
if(AOpt[atom] == $2) {
posA2 = 2;
atomA2 = atom;
}
}
if( posA1 == 1 && posA2 == 2 ) {
AOptVne[atomA1] += $4*2;
AOptVen[atomA1] += $5*2;
AOptVnn[atomA1] += $7*2;
AOptVeeC[atomA1] += $8*2;
AOptVeeX[atomA1] += $9*2;
AOptVel[atomA1] += ($4+$5+$7+$8)*2;
}
}
if( bool4 == 1 && read == 1 && NF == 1 ) {
read = 0;
pos2 = myNR;
sectionCount++;
}
if( bool4 == 1 && myNR == pos2+6 ) {
read = 1;
}
if( sectionCount == NA ) {
bool4 = 0;
}
#
# Process B(Opt) Sum File
#
} else if (fileN == 5) {
# Get Atom Info
if($0 == "Nuclear Charges and Cartesian Coordinates:"){
bool1 = 1;
pos = myNR;
}
if(bool1 == 1 && NF != 0 && myNR > pos+3){
if(refB == "all") {
BOpt[NBOpt] = $1;
BOptx[NBOpt] = $3;
BOpty[NBOpt] = $4;
BOptz[NBOpt] = $5;
NBOpt++;
} else {
for(atom in setRefB) {
if(setRefB[atom] == NBCountOpt) {
BOpt[NBOpt] = $1;
BOptx[NBOpt] = $3;
BOpty[NBOpt] = $4;
BOptz[NBOpt] = $5;
NBOpt++;
break;
}
}
}
NBCountOpt++;
}
if(NF == 0) {
bool1=0;
}
# Get Self Energy
if($0 == "IQA Intraatomic (\"Self\") Energy Components:"){
bool3 = 1;
pos = myNR;
}
if( bool3 == 1 && myNR > pos+12){
for(atom in BOpt){
if(BOpt[atom] == $1){
atomB = atom;
}
}
BOptSelfT[atomB] = $3;
BOptSelfVne[atomB] = $4;
BOptSelfVeeC[atomB] = $6;
BOptSelfVeeX[atomB] = $7;
BOptSelfVel[atomB] = $4+$6;
}
if( bool3 == 1 && myNR == pos+12+NBOpt-1 ) {
bool3 = 0;
}
#Get Intrafragment interaction
if( $0 == "IQA Atomic Contributions to Diatomic \"Interaction\" Energy Components:" ){
bool4 = 1;
pos = myNR;
sectionCount=1;
# Initialize for first cycle
for(i=1; i<NBOpt; i++) {
BOptVne[i] = 0.0;
BOptVen[i] = 0.0;
BOptVnn[i] = 0.0;
BOptVeeC[i] = 0.0;
BOptVeeX[i] = 0.0;
BOptVel[i] = 0.0;
}
}
if( bool4==1 && myNR==pos+30 ) {
read = 1;
}
if( bool4 == 1 && read == 1 && NF == 9 && sectionCount <= N){
posB1 = 0;
posB2 = 0;
atomB1 = -1;
atomB2 = -1;
for( atom in BOpt) {
if(BOpt[atom] == $1){
posB1 = 1;
atomB1 = atom;
}
if(BOpt[atom] == $2) {
posB2 = 2;
atomB2 = atom;
}
}
if( posB1 == 1 && posB2 == 2 ) {
BOptVne[atomB1] += $4*2;
BOptVen[atomB1] += $5*2;
BOptVnn[atomB1] += $7*2;
BOptVeeC[atomB1] += $8*2;
BOptVeeX[atomB1] += $9*2;
BOptVel[atomB1] += ($4+$5+$7+$8)*2;
}
}
if( bool4 == 1 && read == 1 && NF == 1 ) {
read = 0;
pos2 = myNR;
sectionCount++;
}
if( bool4 == 1 && myNR == pos2+6 ) {
read = 1;
}
if( sectionCount == NBOpt ) {
bool4 = 0;
}
#
# In case of error
#
} else {
print "Error while processing files!"
exitSwitch = 1;
exit 1;
}
myNR++;
}
# Change file
ENDFILE {
fileN++;
myNR = 1;
}
#############################################################################
# CALCULATE AND PRINT RESULTS
#############################################################################
END {
# Check for error during data colection
if( exitSwitch == 1) {
exit 1;
}
# Initialize helper variables
#
# AB
totABVne = 0.0;
totABVen = 0.0;
totABVnn = 0.0;
totABVeeC = 0.0;
totABVeeX = 0.0;
totABVel = 0.0;
totABDI = 0.0;
# A(Complex, B)
totAVne = 0.0;
totAVen = 0.0;
totAVnn = 0.0;
totAVeeC = 0.0;
totAVeeX = 0.0;
totAVel = 0.0;
totADI = 0.0;
totASelfT = 0.0;
totASelfVne = 0.0;
totASelfVeeC = 0.0;
totASelfVeeX = 0.0;
totASelfVel = 0.0;
# B(Complex, A)
totBVne = 0.0;
totBVen = 0.0;
totBVnn = 0.0;
totBVeeC = 0.0;
totBVeeX = 0.0;
totBVel = 0.0;
totBDI = 0.0;
totBSelfT = 0.0;
totBSelfVne = 0.0;
totBSelfVeeC = 0.0;
totBSelfVeeX = 0.0;
totBSelfVel = 0.0;
# A(Complex, Free)
totAFreeVne = 0.0;
totAFreeVen = 0.0;
totAFreeVnn = 0.0;
totAFreeVeeC = 0.0;
totAFreeVeeX = 0.0;
totAFreeVel = 0.0;
totAFreeDI = 0.0;
totAFreeSelfT = 0.0;
totAFreeSelfVne = 0.0;
totAFreeSelfVeeC = 0.0;
totAFreeSelfVeeX = 0.0;
totAFreeSelfVel = 0.0;
# B(Complex, Free)
totBFreeVne = 0.0;
totBFreeVen = 0.0;
totBFreeVnn = 0.0;
totBFreeVeeC = 0.0;
totBFreeVeeX = 0.0;
totBFreeVel = 0.0;
totBFreeDI = 0.0;
totBFreeSelfT = 0.0;
totBFreeSelfVne = 0.0;
totBFreeSelfVeeC = 0.0;
totBFreeSelfVeeX = 0.0;
totBFreeSelfVel = 0.0;
# A(Opt, Free)
totAOptVne = 0.0;
totAOptVen = 0.0;
totAOptVnn = 0.0;
totAOptVeeC = 0.0;
totAOptVeeX = 0.0;
totAOptVel = 0.0;
totAOptDI = 0.0;
totAOptSelfT = 0.0;
totAOptSelfVne = 0.0;
totAOptSelfVeeC = 0.0;
totAOptSelfVeeX = 0.0;
totAOptSelfVel = 0.0;
# B(Opt, Free)
totBOptVne = 0.0;
totBOptVen = 0.0;
totBOptVnn = 0.0;
totBOptVeeC = 0.0;
totBOptVeeX = 0.0;
totBOptVel = 0.0;
totBOptDI = 0.0;
totBOptSelfT = 0.0;
totBOptSelfVne = 0.0;
totBOptSelfVeeC = 0.0;
totBOptSelfVeeX = 0.0;