Hello, ABINITReader is now able to read the energy of a frame. The attached file was generated using "cvs diff ABINITReader.java > ABINITReader.java.diff". Is it the right way?
Fabian -- ********** Fabian Dortu Phone : 32-475-599268 e-mail : [EMAIL PROTECTED] ***********************************************
Index: ABINITReader.java
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RCS file: /cvsroot/jmol/Jmol/src/org/openscience/jmol/ABINITReader.java,v
retrieving revision 1.5
diff -r1.5 ABINITReader.java
346c346
<
---
> String energy = "";
480,483c480
< && nextAbinitToken(false).equals("coordinates")) {
<
<
<
---
> && nextAbinitToken(false).equals("coordinates")) {
492c489,499
<
---
> } else if (fieldVal.equals("At") &&
> nextAbinitToken(false).equals("the")){
> //Read: "end of Broyden step 0, total energy=" (7 tokens)
> for (int i=0; i<7; i++) {
> nextAbinitToken(false);
> }
> nextAbinitToken(false);
> energy = fieldVal;
>
> //Energy is the last thing to be read --> store data
>
503c510
< crystalFile.setUnitCellBox(unitCellBox);
---
> crystalFile.setUnitCellBox(unitCellBox);
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< crystalFile.generateCrystalFrame();
<
<
< } //end if "Cartesian coordinates"
---
>
> //generate the frame
> crystalFile.generateCrystalFrame();
>
> //Add the Energy Property to the frame
> crystalFile.getFrame(crystalFile.getNumberOfFrames()-1)
> .addProperty(new Energy(FortranFormat.atof(energy)));
> } //end if "Cartesian coordinates"
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