diff --git a/config/alr.R b/config/alr.R index 3543b9a..8e14b05 100644 --- a/config/alr.R +++ b/config/alr.R @@ -144,4 +144,4 @@ aa_pos_lig2 = NULL aa_pos_lig3 = NULL tile_map=data.frame(tile=c("ALR","PLP"), - tile_colour=c("green","darkslategrey")) \ No newline at end of file + tile_colour=c("green","navyblue")) #darkslategrey \ No newline at end of file diff --git a/config/katg.R b/config/katg.R index 89506b5..753584b 100644 --- a/config/katg.R +++ b/config/katg.R @@ -106,6 +106,11 @@ cat("\n===================================================" aa_pos_lig1 = aa_pos_hem aa_pos_lig2 = NULL aa_pos_lig3 = NULL -tile_map=data.frame(tile=c("KAT","DPA","CDL","Ca"), - tile_colour=c("green","darkslategrey","navyblue","purple")) +tile_map=data.frame(tile=c("INH","HAEM"), + tile_colour=c("green","darkslategrey")) + + +#toString(aa_pos_hem) +#toString(aa_pos_drug) +#toString(active_aa_pos) diff --git a/scripts/plotting/plotting_thesis/alr/basic_barplots_alr.R b/scripts/plotting/plotting_thesis/alr/basic_barplots_alr.R index 50001a5..a7b9371 100644 --- a/scripts/plotting/plotting_thesis/alr/basic_barplots_alr.R +++ b/scripts/plotting/plotting_thesis/alr/basic_barplots_alr.R @@ -7,9 +7,8 @@ #============= # Data: Input #============== -#source("~/git/LSHTM_analysis/config/katg.R") -#source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R") - +source("~/git/LSHTM_analysis/config/alr.R") +source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R") #cat("\nSourced plotting cols as well:", length(plotting_cols)) #################################################### diff --git a/scripts/plotting/plotting_thesis/gid/prominent_effects_gid.R b/scripts/plotting/plotting_thesis/gid/prominent_effects_gid.R index db82d86..65b3ba5 100644 --- a/scripts/plotting/plotting_thesis/gid/prominent_effects_gid.R +++ b/scripts/plotting/plotting_thesis/gid/prominent_effects_gid.R @@ -274,6 +274,8 @@ if (nrow(dd_lig) == table(str_df_plot_cols$pe_effect_outcome)[['DD_lig']]){ }else{ stop("Abort: DD affinity colour numbers mismtatch") } +paste0(dd_lig_pos,chain_suffix) +toString(paste0(dd_lig_pos,chain_suffix)) # +ve Lig Aff ss_lig = str_df_plot_cols[str_df_plot_cols$pe_effect_outcome=="SS_lig",] @@ -284,8 +286,8 @@ if (nrow(ss_lig) == table(str_df_plot_cols$pe_effect_outcome)[['SS_lig']]){ stop("Abort: SS affinity colour numbers mismtatch") } #put in chimera cmd - paste0(dd_lig_pos,chain_suffix) paste0(ss_lig_pos,chain_suffix) + toString(paste0(ss_lig_pos,chain_suffix)) } @@ -310,8 +312,8 @@ if (nrow(ss_nca) == table(str_df_plot_cols$pe_effect_outcome)[['SS_nucleic_acid } #put in chimera cmd -paste0(dd_nca_pos, chain_suffix) -paste0(ss_nca_pos, chain_suffix) +toString(paste0(dd_nca_pos, chain_suffix)) +toString(paste0(ss_nca_pos, chain_suffix)) #========================================================= #------------------------ @@ -335,7 +337,7 @@ if (nrow(ss_stability) == table(str_df_plot_cols$pe_effect_outcome)[['SS_stabil #put in chimera cmd # stabiliting first as it has less numbers -paste0(ss_stability_pos, chain_suffix) -paste0(dd_stability_pos, chain_suffix) +toString(paste0(dd_stability_pos, chain_suffix)) +toString(paste0(ss_stability_pos, chain_suffix)) #################################################################### diff --git a/scripts/plotting/plotting_thesis/katg/basic_barplots_katg.R b/scripts/plotting/plotting_thesis/katg/basic_barplots_katg.R index 50001a5..0ed96e5 100644 --- a/scripts/plotting/plotting_thesis/katg/basic_barplots_katg.R +++ b/scripts/plotting/plotting_thesis/katg/basic_barplots_katg.R @@ -7,8 +7,8 @@ #============= # Data: Input #============== -#source("~/git/LSHTM_analysis/config/katg.R") -#source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R") +source("~/git/LSHTM_analysis/config/katg.R") +source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R") #cat("\nSourced plotting cols as well:", length(plotting_cols)) diff --git a/scripts/plotting/plotting_thesis/katg/prominent_effects_katg.R b/scripts/plotting/plotting_thesis/katg/prominent_effects_katg.R index 0bd5e92..627bd58 100644 --- a/scripts/plotting/plotting_thesis/katg/prominent_effects_katg.R +++ b/scripts/plotting/plotting_thesis/katg/prominent_effects_katg.R @@ -262,6 +262,8 @@ if (nrow(dd_lig) == table(str_df_plot_cols$pe_effect_outcome)[['DD_lig']]){ }else{ stop("Abort: DD affinity colour numbers mismtatch") } +toString(paste0(dd_lig_pos, chain_suffix)) + # +ve Lig Aff ss_lig = str_df_plot_cols[str_df_plot_cols$pe_effect_outcome=="SS_lig",] @@ -272,13 +274,10 @@ if (!empty(ss_lig)){ stop("Abort: SS affinity colour numbers mismtatch") } #put in chimera cmd - paste0(dd_lig_pos, chain_suffix) - paste0(ss_lig_pos, chain_suffix) + toString(paste0(ss_lig_pos, chain_suffix)) } - - #=================================================== #------------------- # PPI2 Affinity @@ -300,8 +299,8 @@ if (nrow(ss_ppi2) == table(str_df_plot_cols$pe_effect_outcome)[['SS_ppi2']]){ } #put in chimera cmd -paste0(dd_ppi2_pos,chain_suffix) -paste0(ss_ppi2_pos,chain_suffix) +toString(paste0(dd_ppi2_pos,chain_suffix)) +toString(paste0(ss_ppi2_pos,chain_suffix)) #========================================================= #------------------------ @@ -324,8 +323,7 @@ if (nrow(ss_stability) == table(str_df_plot_cols$pe_effect_outcome)[['SS_stabil } #put in chimera cmd -# stabiliting first as it has less numbers -paste0(ss_stability_pos, chain_suffix) -paste0(dd_stability_pos, chain_suffix) +toString(paste0(dd_stability_pos, chain_suffix)) +toString(paste0(ss_stability_pos, chain_suffix)) ####################################################################