Use CRLF line endings, and other small changes

R/readhead.R

@@ -1,9 +1,6 @@
 # readhead.R
 # read header information from a GWB data file 20200523
 
-# a function to exclude type= ... at end of line with names 20200526
-line2name <- function(LINE) gsub("\ *type=.*", "", LINE)
-
 # a function to read the *numeric* values in a data block
 # 'i' is the line number for the header line in the file
 readblock <- function(LINES, ihead, i) {
@@ -29,11 +26,11 @@ readblock <- function(LINES, ihead, i) {
 
 readhead <- function(LINES, quiet = FALSE) {
   # find header lines before data blocks
-  iT <- grep("^\\*\ temperatures", LINES)
-  iP <- grep("^\\*\ pressures", LINES)
+  iT <- grep("^\\*\ temperatures\\s*$", LINES)
+  iP <- grep("^\\*\ pressures\\s*$", LINES)
   iadh <- grep("^\\*\ debye.*adh", LINES)
   ibdh <- grep("^\\*\ debye.*bdh", LINES)
-  ibdot <- grep("^\\*\ bdot", LINES)
+  ibdot <- grep("^\\*\ bdot\\s*$", LINES)
   ico2_1 <- grep("* c co2 1", LINES, fixed = TRUE)
   ico2_2 <- grep("* c co2 2", LINES, fixed = TRUE)
   ico2_3 <- grep("* c co2 3", LINES, fixed = TRUE)

R/readlogK.R

@@ -3,6 +3,14 @@
 # 20200523 jmd initial version
 # 20200525 revision to move not-reading logic to calclogK()
 
+# a function to exclude type= ... at end of line with names 20200526
+# also remove formula= (occurs in thermo.com.V8.R6+.tdat) 20200623
+line2name <- function(LINE) {
+  LINE <- gsub("\ *type=.*", "", LINE)
+  LINE <- gsub("\ *formula=.*", "", LINE)
+  LINE
+}
+
 readlogK <- function(file, quiet = FALSE) {
   # read the GWB data file
   message(paste("Reading file", file))

R/writedat.R

@@ -316,5 +316,6 @@ writedat <- function(outfile, LINES, HEAD, LOGK, ADDS, infile, DH.method, a0_ion
   }
 
   # write the output to file
-  writeLines(out, outfile)
+  # use CRLF lineendings (better for Windows users) 20200623
+  writeLines(out, outfile, sep = "\r\n")
 }

README.md

@@ -13,10 +13,7 @@ remotes::install_github("jedick/logKcalc", build_vignettes = TRUE)
 ## Features
 
   * Change the temperature and pressure for log*K* calculations.
+  * Update parameters for activity and osmotic coefficients (Debye-Hückel, H<sub>2</sub>O, CO<sub>2</sub>) for specified *T* and *P*.
   * Add new species to the output file.
   * List data references in the output file (requires CHNOSZ version > 1.3.6).
   * Make plots comparing log*K* values from two data files.
-
-## TODO (planned features)
-
-  * Update activity coefficient model blocks (Debye-Hückel, H<sub>2</sub>O, CO<sub>2</sub>) for specified *T* and *P*.