Edit epsrinp_25.py

src/epsrinp_25.py

@@ -2,14 +2,14 @@ import sys
 import os
 import glob
 import subprocess
+import re
+import pexpect
 from PyQt5.QtWidgets import (
     QApplication, QWidget, QVBoxLayout, QHBoxLayout, QTableWidget, QTableWidgetItem,
     QLineEdit, QPushButton, QLabel, QScrollArea, QMessageBox, QStackedWidget, QHeaderView
 )
 from PyQt5.QtCore import Qt, QThread, pyqtSignal
 from PyQt5.QtGui import QFont
-import re
-import pexpect
 
 def get_project_root():
     # Assuming this file is in the src folder; project root is one level up.
@@ -19,7 +19,36 @@ def get_project_root():
 def get_large_box_dir():
     project_root = get_project_root()
     return os.path.join(project_root, "Large_box", "Large")
-    
+
+def read_rho_from_ato():
+    """
+    Reads the atomic number density (rho) from the Largebox.ato file.
+    Expected line examples:
+      Atomic number density (coarse grain and actual) =   0.1104000E+00  0.1104000E+00
+      Atomic number density =   0.094000
+    This function extracts the first numeric token and returns it formatted without scientific notation.
+    """
+    project_root = get_project_root()
+    ato_file = os.path.join(project_root, "Large_box", "Large", "Largebox.ato")
+    if not os.path.exists(ato_file):
+        # Fallback default if file not found
+        return "0.1"
+    try:
+        with open(ato_file, "r") as f:
+            for line in f:
+                if "Atomic number density" in line:
+                    parts = line.split("=")
+                    if len(parts) >= 2:
+                        tokens = parts[1].strip().split()
+                        if tokens:
+                            # Convert to float and then format to a non-scientific string (6 decimals)
+                            value = float(tokens[0])
+                            return f"{value:.6f}"
+        return "0.1"
+    except Exception as e:
+        print("Error reading Largebox.ato:", e)
+        return "0.1"
+
 class EPSRinpform(QWidget):
     def __init__(self):
         super().__init__()
@@ -69,7 +98,7 @@ class EPSRinpform(QWidget):
         self.ereq_var = self.create_input_field("0.0")
         self.ereqmin_var = self.create_input_field("0.0")
         self.ereqmax_var = self.create_input_field("0.0")
-        self.ereqstep_var = self.create_input_field("0.2")
+        self.ereqstep_var = self.create_input_field("0.0 0.0")
         self.thresh_var = self.create_input_field("0.2")
         self.bias_var = self.create_input_field("2")
         self.sfreq_var = self.create_input_field("50 1")
@@ -90,7 +119,8 @@ class EPSRinpform(QWidget):
         self.intra_var = self.create_input_field("100")
         self.rotfreq_var = self.create_input_field("5")
         self.inter_var = self.create_input_field("5")
-        self.rho_var = self.create_input_field("0.1")
+        # Instead of hardcoding "0.1", read the default from Largebox.ato
+        self.rho_var = self.create_input_field(read_rho_from_ato())
         self.cellst_var = self.create_input_field("0.03")
         self.rmaxgr_var = self.create_input_field("0.0")
         self.ngrsamples_var = self.create_input_field("0")
@@ -423,6 +453,8 @@ class EPSRinpform(QWidget):
           group 4: an optional trailing comment (starting with at least two spaces)
         If the new value from the table contains only one token while the original value block contained
         multiple tokens, the token is replicated.
+        For the special case of 'ereqstep', even if the original value has one token, we replicate it to ensure
+        two tokens are present.
         For non-data sections (input and pcof), if a parameter isn’t found, it is appended.
         For the data section (which can have duplicate keywords), we update occurrences sequentially.
         """
@@ -468,11 +500,11 @@ class EPSRinpform(QWidget):
                 param = keyword_item.text().strip()
                 new_value = widget.text().strip()
                 
-                if param.lower() == "ereq":
-                    try:
-                        new_value = "{:.5E}".format(float(new_value))
-                    except:
-                        pass
+                # Special handling for ereqstep: if only one token is provided, replicate it.
+                if param.lower() == "ereqstep":
+                    new_tokens = new_value.split()
+                    if len(new_tokens) == 1:
+                        new_value = f"{new_tokens[0]} {new_tokens[0]}"
                 
                 updated = False
                 if is_data_section:
@@ -484,7 +516,10 @@ class EPSRinpform(QWidget):
                             orig_val = m.group(3).strip()
                             orig_tokens = orig_val.split()
                             new_tokens = new_value.split()
-                            if len(orig_tokens) > 1 and len(new_tokens) == 1:
+                            # For ereqstep, enforce two tokens even if original had one.
+                            if param.lower() == "ereqstep" and len(new_tokens) == 1:
+                                new_value_final = f"{new_tokens[0]} {new_tokens[0]}"
+                            elif len(orig_tokens) > 1 and len(new_tokens) == 1:
                                 new_value_final = " ".join([new_tokens[0]] * len(orig_tokens))
                             else:
                                 new_value_final = new_value
@@ -499,7 +534,9 @@ class EPSRinpform(QWidget):
                             orig_val = m.group(3).strip()
                             orig_tokens = orig_val.split()
                             new_tokens = new_value.split()
-                            if len(orig_tokens) > 1 and len(new_tokens) == 1:
+                            if param.lower() == "ereqstep" and len(new_tokens) == 1:
+                                new_value_final = f"{new_tokens[0]} {new_tokens[0]}"
+                            elif len(orig_tokens) > 1 and len(new_tokens) == 1:
                                 new_value_final = " ".join([new_tokens[0]] * len(orig_tokens))
                             else:
                                 new_value_final = new_value
@@ -826,4 +863,4 @@ if __name__ == "__main__":
     app = QApplication(sys.argv)
     form = EPSRinpform()
     form.show()
-    sys.exit(app.exec_())
+    sys.exit(app.exec_())
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