The following logic is needed for trajectory_read.R to correctly read in trajectory files with differing variable header lengths using the expanded met fields. Without this the code will error here:
traj_df <- cbind(traj_df, traj_extra_df)
Fix is below... add in code starting at line 206...
206,220c206
< traj_temp <- try(
< read.fwf(paste0(path.expand(output_folder),
< "/", trajectory_file_list[i]),
< widths = column_widths)
< )
<
< if(class(traj_temp)!="try-error") {
< for (j in 1:nrow(traj_temp)) {
< if (length(grep("PRESS",
< traj_temp[j,2])) != 0) {
< skip_up_to_line <- j
< }
< }
< }
<
The following logic is needed for trajectory_read.R to correctly read in trajectory files with differing variable header lengths using the expanded met fields. Without this the code will error here:
traj_df <- cbind(traj_df, traj_extra_df)
Fix is below... add in code starting at line 206... 206,220c206 < traj_temp <- try( < read.fwf(paste0(path.expand(output_folder), < "/", trajectory_file_list[i]), < widths = column_widths) < ) < < if(class(traj_temp)!="try-error") { < for (j in 1:nrow(traj_temp)) { < if (length(grep("PRESS", < traj_temp[j,2])) != 0) { < skip_up_to_line <- j < } < } < } <