Merged feature/chemcormula into master

Readme.md

@@ -35,10 +35,12 @@ Further information can be found in the following publications:
 ### Supported platforms ###
 
 * [Linux]
-* Online at: http://musruser.psi.ch/cgi-bin/TrimSP.cgi
+* Online at: http://musruser.psi.ch/TrimSP/
 
 ### Installation ###
 
+For a simple installation you may use the included RPM or Debian packages which come with statically linked binaries. See instructions below if you prefer a manual installation. 
+
 ###### Fortran code compilation ######
 
 Install the `gfortran` compiler, then:

ToDo.txt

@@ -1,2 +1 @@
-- Include chemical fomula in input file and use it for output files
 - Increase the number of elements acceptable for each layer, currently up to 5

fortran/trimspNL.F

@@ -289,7 +289,8 @@ C     CHARACTER Variables
       CHARACTER month_start*4,month_stop*4,day_start*2,day_stop*2
       CHARACTER year_start*4,year_stop*4,hour_start*2,hour_stop*2
       CHARACTER min_start*2,min_stop*2,sec_start*2,sec_stop*2
-
+      CHARACTER*50 chem(MAXNL)
+      
       COMMON    /A/ M1,VELC,ZARG
       COMMON    /B/ TI,SHEATH,CALFA
 
@@ -409,8 +410,8 @@ C     Third line: Number of layers
 C     Here we read the NLayers structure
          DO I=1,NLayers
 C     Thickness (DX), density (RHO), and correction factor (CK, it is
-C     always 1.0??)
-            READ(11,*) DX(I),RHO(I),CK(I)
+C     always 1.0??), chemical formula (chem)
+            READ(11,*) chem(I),DX(I),RHO(I),CK(I)
 C     Atomic numbers
             READ(11,*) ZT(I,1),ZT(I,2),ZT(I,3),ZT(I,4),ZT(I,5)
 C     Mass numbers (amu)
@@ -3425,14 +3426,17 @@ c
      &     5x,'imp',2x,'backsc',3x,'trans',3x,'tried',4x,'negE',3x,
      &     'range',6x,'straggeling',2x, 'Eback',7x,'sigEback',4x
      &     ,'Etrans',6x,'SigEtrans',3x, 'red._E',6x ,'PRC',3x,999(A7
-     &     I0,3x))
+     &     ,3x))
+C     &     I0,3x))
  7801 FORMAT(F12.2,3(1x,F9.2),1x,6(I7,1x),6(E12.4),2(E12.4),999(I7
      &     ,1x))
 
       inquire(FILE='fort.33',EXIST=FORT33)
       if (.not.FORT33) then
          open(33)
-         WRITE(33,7802)  ('impL',k,k=1,NLayers)
+C     This is where we can insert the chemical formula         
+C     WRITE(33,7802)  ('impL',k,k=1,NLayers)
+         WRITE(33,7802)  (chem(k),k=1,NLayers)
       else
          open(33,access='append')
       endif

package.json

@@ -1,6 +1,6 @@
 {
   "name": "TrimSP",
-  "version": "1.0.0",
+  "version": "1.0.1",
   "description": "Trim.SP simulation to calculate stopping profile of implanted probes.",
   "main": "main.js",
   "scripts": {