#!/usr/bin/env Rscript  
#########################################################
# TASK: Script to format data for dm om plots: 
# generating LF data
# sourced by get_plotting_dfs.R
#########################################################
##========================================================================
# cols to select: 
# THINK: whu

comb_df <- merged_df3[, c("mutationinformation", "mutation"
                               , "mutation_info","mutation_info_labels"
                               , "position"
                               , LigDist_colname
                               , "duet_stability_change", "duet_scaled", "duet_outcome"
                               , "ligand_affinity_change", "affinity_scaled", "ligand_outcome"
                               , "ddg_foldx", "foldx_scaled", "foldx_outcome"
                               , "deepddg", "deepddg_scaled", "deepddg_outcome"
                               , "asa", "rsa"
                               , "rd_values", "kd_values"
                               , "log10_or_mychisq", "neglog_pval_fisher", "af"
                               , "mcsm_na_affinity", "mcsm_na_scaled", "mcsm_na_outcome"
                               , "ddg_dynamut", "ddg_dynamut_scaled","ddg_dynamut_outcome"
                               , "ddg_encom",  "ddg_encom_scaled", "ddg_encom_outcome"
                               , "dds_encom",  "dds_encom_scaled", "dds_encom_outcome"
                               , "ddg_mcsm",  "ddg_mcsm_scaled",  "ddg_mcsm_outcome"    
                               , "ddg_sdm",  "ddg_sdm_scaled",  "ddg_sdm_outcome"
                               , "ddg_duet", "ddg_duet_scaled",  "ddg_duet_outcome"
                               , "ddg_dynamut2","ddg_dynamut2_scaled",  "ddg_dynamut2_outcome")]
                               

comb_df_s = arrange(comb_df, position)
    
#=======================================================================
fact_cols = colnames(comb_df_s)[grepl( "_outcome|_info", colnames(comb_df_s) )]
fact_cols
lapply(comb_df_s[, fact_cols], class)
comb_df_s[, fact_cols] <- lapply(comb_df_s[, fact_cols], as.factor)

if (any(lapply(comb_df_s[, fact_cols], class) == "character")){
  cat("\nChanging cols to factor")
  comb_df_s[, fact_cols] <- lapply(comb_df_s[, fact_cols],as.factor)
  if (all(lapply(comb_df_s[, fact_cols], class) == "factor")){
    cat("\nSuccessful: cols changed to factor")
  }
}
lapply(comb_df_s[, fact_cols], class)

#=======================================================================
table(comb_df_s$mutation_info)

 # further checks to make sure dr and other muts are indeed unique
dr_muts = comb_df_s[comb_df_s$mutation_info == dr_muts_col,]
dr_muts_names = unique(dr_muts$mutation)

other_muts = comb_df_s[comb_df_s$mutation_info == other_muts_col,]
other_muts_names = unique(other_muts$mutation)

if ( table(dr_muts_names%in%other_muts_names)[[1]] == length(dr_muts_names) &&
  table(other_muts_names%in%dr_muts_names)[[1]] == length(other_muts_names) ){
  cat("PASS: dr and other muts are indeed unique")
}else{
  cat("FAIL: dr and others muts are NOT unique!")
  quit()
}

# pretty display names i.e. labels to reduce major code duplication later
foo_cnames = data.frame(colnames(comb_df_s))
names(foo_cnames) <- "old_name"

stability_suffix <- paste0(delta_symbol, delta_symbol, "G")
flexibility_suffix <- paste0(delta_symbol, delta_symbol, "S")

lig_dn       = paste0("Ligand distance (", angstroms_symbol, ")"); lig_dn
duet_dn      = paste0("DUET ", stability_suffix); duet_dn
foldx_dn     = paste0("FoldX ", stability_suffix); foldx_dn
deepddg_dn   = paste0("Deepddg " , stability_suffix); deepddg_dn
mcsm_na_dn   = paste0("mCSM-NA affinity ", stability_suffix); mcsm_na_dn
dynamut_dn   = paste0("Dynamut ", stability_suffix); dynamut_dn
dynamut2_dn  = paste0("Dynamut2 " , stability_suffix); dynamut2_dn
encom_ddg_dn = paste0("EnCOM " , stability_suffix); encom_ddg_dn
encom_dds_dn = paste0("EnCOM " , flexibility_suffix ); encom_dds_dn
sdm_dn       = paste0("SDM " , stability_suffix); sdm_dn
mcsm_dn      = paste0("mCSM " , stability_suffix ); mcsm_dn

# Change colnames of some columns using datatable 
comb_df_sl = comb_df_s
names(comb_df_sl)

setnames(comb_df_sl
         , old = c("asa", "rsa", "rd_values", "kd_values"
                   , "log10_or_mychisq", "neglog_pval_fisher", "af"
                   , LigDist_colname
                   , "duet_scaled"
                   , "foldx_scaled"
                   , "deepddg_scaled"
                   , "mcsm_na_scaled"
                   , "ddg_dynamut_scaled"
                   , "ddg_dynamut2_scaled"
                   , "ddg_encom_scaled"
                   , "dds_encom_scaled"
                   , "ddg_sdm"
                   , "ddg_mcsm")
                   
         , new = c("ASA", "RSA", "RD", "KD"
                   , "Log10 (OR)", "-Log (P)", "MAF"
                   , lig_dn
                   , duet_dn
                   , foldx_dn
                   , deepddg_dn
                   , mcsm_na_dn
                   , dynamut_dn
                   , dynamut2_dn
                   , encom_ddg_dn
                   , encom_dds_dn
                   , sdm_dn
                   , mcsm_dn)
         )

foo_cnames <- cbind(foo_cnames, colnames(comb_df_sl))

# some more pretty labels
table(comb_df_sl$mutation_info)

levels(comb_df_sl$mutation_info)[levels(comb_df_sl$mutation_info)==dr_muts_col] <- "DM"
levels(comb_df_sl$mutation_info)[levels(comb_df_sl$mutation_info)==other_muts_col] <- "OM"

table(comb_df_sl$mutation_info)

#######################################################################
#======================
# Selecting dfs
# with appropriate cols
#=======================
static_cols_start =  c("mutationinformation"
                       , "position"
                       , "mutation"
                       , "mutation_info")

static_cols_end = c(lig_dn
                    , "ASA"
                    , "RSA"
                    , "RD"
                    , "KD")

# ordering is important!

#########################################################################
#==============
# DUET: LF
#==============
cols_to_select_duet = c(static_cols_start,  c("duet_outcome", duet_dn), static_cols_end)
wf_duet = comb_df_sl[, cols_to_select_duet]

#pivot_cols_ps = cols_to_select_ps[1:5]; pivot_cols_ps
pivot_cols_duet = cols_to_select_duet[1: (length(static_cols_start) + 1)]; pivot_cols_duet

expected_rows_lf = nrow(wf_duet) * (length(wf_duet) - length(pivot_cols_duet))
expected_rows_lf

# LF data: duet
lf_duet = gather(wf_duet
                  , key = param_type
                  , value = param_value
                  , all_of(duet_dn):tail(static_cols_end,1)
                  , factor_key = TRUE)

if (nrow(lf_duet) == expected_rows_lf){
  cat("\nPASS: long format data created for ", duet_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# FoldX: LF
#==============
cols_to_select_foldx= c(static_cols_start, c("foldx_outcome", foldx_dn), static_cols_end)
wf_foldx = comb_df_sl[, cols_to_select_foldx]

pivot_cols_foldx = cols_to_select_foldx[1: (length(static_cols_start) + 1)]; pivot_cols_foldx

expected_rows_lf = nrow(wf_foldx) * (length(wf_foldx) - length(pivot_cols_foldx))
expected_rows_lf

# LF data: Foldx
lf_foldx <<- gather(wf_foldx
                 , key = param_type
                 , value = param_value
                 , all_of(foldx_dn):tail(static_cols_end,1)
                 , factor_key = TRUE)

if (nrow(lf_foldx) == expected_rows_lf){
  cat("\nPASS: long format data created for ", foldx_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# Deepddg: LF
#==============
cols_to_select_deepddg  = c(static_cols_start, c("deepddg_outcome", deepddg_dn), static_cols_end)
wf_deepddg = comb_df_sl[, cols_to_select_deepddg]

pivot_cols_deepddg = cols_to_select_deepddg[1: (length(static_cols_start) + 1)]; pivot_cols_deepddg

expected_rows_lf = nrow(wf_deepddg) * (length(wf_deepddg) - length(pivot_cols_deepddg))
expected_rows_lf

# LF data: Deepddg
lf_deepddg = gather(wf_deepddg
                  , key = param_type
                  , value = param_value
                  , all_of(deepddg_dn):tail(static_cols_end,1)
                  , factor_key = TRUE)

if (nrow(lf_deepddg) == expected_rows_lf){
  cat("\nPASS: long format data created for ", deepddg_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# mCSM-NA: LF
#==============
cols_to_select_mcsm_na = c(static_cols_start, c("mcsm_na_outcome", mcsm_na_dn), static_cols_end)
wf_mcsm_na = comb_df_sl[, cols_to_select_mcsm_na]

pivot_cols_mcsm_na = cols_to_select_mcsm_na[1: (length(static_cols_start) + 1)]; pivot_cols_mcsm_na

expected_rows_lf = nrow(wf_mcsm_na) * (length(wf_mcsm_na) - length(pivot_cols_mcsm_na))
expected_rows_lf

# LF data: mcsm_na
lf_mcsm_na = gather(wf_mcsm_na
                    , key = param_type
                    , value = param_value
                    , all_of(mcsm_na_dn):tail(static_cols_end,1)
                    , factor_key = TRUE)

if (nrow(lf_mcsm_na) == expected_rows_lf){
  cat("\nPASS: long format data created for ", mcsm_na_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# Dynamut: LF
#==============
cols_to_select_dynamut  = c(static_cols_start, c("ddg_dynamut_outcome", dynamut_dn), static_cols_end)
wf_dynamut = comb_df_sl[, cols_to_select_dynamut]

pivot_cols_dynamut = cols_to_select_dynamut[1: (length(static_cols_start) + 1)]; pivot_cols_dynamut

expected_rows_lf = nrow(wf_dynamut) * (length(wf_dynamut) - length(pivot_cols_dynamut))
expected_rows_lf

# LF data: dynamut
lf_dynamut = gather(wf_dynamut
                    , key = param_type
                    , value = param_value
                    , all_of(dynamut_dn):tail(static_cols_end,1)
                    , factor_key = TRUE)

if (nrow(lf_dynamut) == expected_rows_lf){
  cat("\nPASS: long format data created for ", dynamut_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# Dynamut2: LF
#==============
cols_to_select_dynamut2 = c(static_cols_start, c("ddg_dynamut2_outcome", dynamut2_dn), static_cols_end)

wf_dynamut2 = comb_df_sl[, cols_to_select_dynamut2]

pivot_cols_dynamut2 = cols_to_select_dynamut2[1: (length(static_cols_start) + 1)]; pivot_cols_dynamut2

expected_rows_lf = nrow(wf_dynamut2) * (length(wf_dynamut2) - length(pivot_cols_dynamut2))
expected_rows_lf

# LF data: dynamut2
lf_dynamut2 = gather(wf_dynamut2
                    , key = param_type
                    , value = param_value
                    , all_of(dynamut2_dn):tail(static_cols_end,1)
                    , factor_key = TRUE)

if (nrow(lf_dynamut2) == expected_rows_lf){
  cat("\nPASS: long format data created for ", dynamut2_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# EnCOM ddg: LF
#==============
cols_to_select_encomddg = c(static_cols_start, c("ddg_encom_outcome", encom_ddg_dn), static_cols_end)
wf_encomddg = comb_df_sl[, cols_to_select_encomddg]

pivot_cols_encomddg = cols_to_select_encomddg[1: (length(static_cols_start) + 1)]; pivot_cols_encomddg 

expected_rows_lf = nrow(wf_encomddg ) * (length(wf_encomddg ) - length(pivot_cols_encomddg))
expected_rows_lf

# LF data: encomddg 
lf_encomddg  = gather(wf_encomddg 
                     , key = param_type
                     , value = param_value
                     , all_of(encom_ddg_dn):tail(static_cols_end,1)
                     , factor_key = TRUE)

if (nrow(lf_encomddg) == expected_rows_lf){
  cat("\nPASS: long format data created for ", encom_ddg_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}
############################################################################
#==============
# EnCOM dds: LF
#==============
cols_to_select_encomdds = c(static_cols_start, c("dds_encom_outcome", encom_dds_dn), static_cols_end)
wf_encomdds = comb_df_sl[, cols_to_select_encomdds]

pivot_cols_encomdds = cols_to_select_encomdds[1: (length(static_cols_start) + 1)]; pivot_cols_encomdds 

expected_rows_lf = nrow(wf_encomdds) * (length(wf_encomdds) - length(pivot_cols_encomdds))
expected_rows_lf

# LF data: encomdds 
lf_encomdds  = gather(wf_encomdds
                      , key = param_type
                      , value = param_value
                      , all_of(encom_dds_dn):tail(static_cols_end,1)
                      , factor_key = TRUE)

if (nrow(lf_encomdds) == expected_rows_lf){
  cat("\nPASS: long format data created for", encom_dds_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# SDM: LF
#==============
cols_to_select_sdm = c(static_cols_start, c("ddg_sdm_outcome", sdm_dn), static_cols_end)
wf_sdm = comb_df_sl[, cols_to_select_sdm]

pivot_cols_sdm = cols_to_select_sdm[1: (length(static_cols_start) + 1)]; pivot_cols_sdm

expected_rows_lf = nrow(wf_sdm) * (length(wf_sdm) - length(pivot_cols_sdm))
expected_rows_lf

# LF data: sdm
lf_sdm  = gather(wf_sdm
                 , key = param_type
                 , value = param_value
                 , all_of(sdm_dn):tail(static_cols_end,1)
                 , factor_key = TRUE)

if (nrow(lf_sdm) == expected_rows_lf){
  cat("\nPASS: long format data created for", sdm_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

############################################################################
#==============
# mCSM: LF
#==============
cols_to_select_mcsm  = c(static_cols_start, c("ddg_mcsm_outcome", mcsm_dn), static_cols_end)
wf_mcsm = comb_df_sl[, cols_to_select_mcsm]

pivot_cols_mcsm = cols_to_select_mcsm[1: (length(static_cols_start) + 1)]; pivot_cols_mcsm

expected_rows_lf = nrow(wf_mcsm) * (length(wf_mcsm) - length(pivot_cols_mcsm))
expected_rows_lf

# LF data: mcsm
lf_mcsm  = gather(wf_mcsm
                 , key = param_type
                 , value = param_value
                 , all_of(mcsm_dn):tail(static_cols_end,1)
                 , factor_key = TRUE)

if (nrow(lf_mcsm) == expected_rows_lf){
  cat("\nPASS: long format data created for", mcsm_dn)
}else{
  cat("\nFAIL: long format data could not be created for duet")
  quit()
}

#==========================
# Duet-d(from Dynamut): LF
#===========================

#Not created, redundant and chaos!

############################################################################