Changeset c012a1

Timestamp:

Sep 13, 2025, 3:00:43 PM (6 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

15678e

Parents:

26cfa51

Message:

FIX: Boxmaker.py converted to python3.

File:

• utils/Python/boxmaker.py.in (modified) (10 diffs)

utils/Python/boxmaker.py.in

@@ -45 +45 @@
             exec('self.%s = "%s"' % (name, value))
         else:
-            print 'Warning: Unknown option:', name
+            print('Warning: Unknown option:', name)
 
 
@@ -53 +53 @@
         opt.basename = sys.argv[1]
     else:
-        print 'Usage: boxmaker.py <basename> [options]'
+        print('Usage: boxmaker.py <basename> [options]')
         exit()
 
@@ -64 +64 @@
                     opt.update(L.strip(), R.strip())
     except IOError:
-        print 'Warning: Configuration file not readable, CLI only'
+        print('Warning: Configuration file not readable, CLI only')
 
     # Parse parameters
@@ -168 +168 @@
             value = boolmap[value]
         else:
-            print 'Not a boolean value:', value
+            print('Not a boolean value:', value)
             exit()
             
@@ -214 +214 @@
     if opt.automass:
         opt.molarmass = GetSourceMolareMass(opt, units)
-        print '======== MOLAR MASS:', opt.molarmass
+        print('======== MOLAR MASS:', opt.molarmass)
 
 
@@ -222 +222 @@
 
     if newnumber != opt.number:
-        print 'Warning: Number changed to %d.' % newnumber
+        print('Warning: Number changed to %d.' % newnumber)
 
     return [newroot] * 3
@@ -254 +254 @@
     # Even distribution of current biggest prime to each vector -> similar sizes
     if len(factors) < 3:
-        print 'Warning: Not enough prime factors - falling back to cubic placement'
+        print('Warning: Not enough prime factors - falling back to cubic placement')
         return FindBestCube(opt)
 
@@ -269 +269 @@
     result = [0]*3
 
-    print '======== CUBOID USED:',
+    print('======== CUBOID USED:')
 
     for i in range(3):
         result[i] = int( reduce(operator.mul, distri[i]) )
 
-    print result
+    print(result)
     return result
 
@@ -324 +324 @@
     try:
         bb = GetSourceBBabs(opt)
-        print '======== BBOX:', bb
+        print('======== BBOX:', bb)
         # Scaling factor - the molecules bounding box is scaled to fit the volume suiting the density
         s = (VolumePerMolecule / (bb[0]*bb[1]*bb[2])) ** (1./3)
 
         if s < 1:
-            print 'Warning: Molecular cells will overlap.'
+            print('Warning: Molecular cells will overlap.')
 
         for i in range(3):
             cell[i] = bb[i]*s
     except ZeroDivisionError:
-        print 'Warning:  Singularity in bounding box, falling back to cubic cell.'
-        
-
-print '======== CELL: ', cell
+        print('Warning:  Singularity in bounding box, falling back to cubic cell.')
+        
+
+print('======== CELL: ', cell)
 
 mol.CommandVerbose('0')
@@ -351 +351 @@
     domain[i] = cell[i]*nbox[i]
 
-print  '======== DOMAIN: ', domain
+print('======== DOMAIN: ', domain)
 
 # Postprocessing