Added prisms param filegen

Author: fractalsbyx

BinarySystems.py

@@ -3,7 +3,7 @@
 from scipy.interpolate import CubicSpline
 import numpy as np
 from pycalphad import calculate
-
+import PRISMS_PF_fileGen
 class BinaryIsothermalDiscretePhase:
     "Class representing a single phase at one temperature described by a set of points in composition-Gibbs free energy space"
     def __init__(self, xdata, Gdata):

PRISMS_PF_fileGen.py

@@ -0,0 +1,76 @@
+def binary_isothermal_write_parabolic_parameters(binaryIsothermalSys, output_file, template_file, phases=None, component="comp_1"):
+    """
+    Creates a parameters file from a BinaryIsothermal2ndOrderSystem
+
+    Parameters
+    ----------
+    output_file : string
+        path to file to create
+    template_file : string
+        path to template parameter file if needed
+    phases : list (string)
+        (optional) list of specific phases to copy to parameters
+    component : string
+        (optional) name of the x-component
+    """
+    if phases is None:
+        phase_list = binaryIsothermalSys.phases.keys()
+    else:
+        phase_list = phases
+    cmin = {}
+    fmin = {}
+    kwell= {}
+    for phase_name in phase_list:
+        cmin[phase_name] = {component : binaryIsothermalSys.phases[phase_name].cmin}
+        fmin[phase_name] = binaryIsothermalSys.phases[phase_name].fmin
+        kwell[phase_name] = {component : binaryIsothermalSys.phases[phase_name].kwell}
+    _PRISMS_parabolic_parameters(cmin=cmin, fmin=fmin, kwell=kwell, 
+                            phases = phase_list ,comps=[component],
+                            template_file=template_file, output_file=output_file)
+
+
+def _PRISMS_parabolic_parameters(cmin, fmin, kwell, phases, comps, output_file, template_file):
+    ## Step 2: Make necessary strings
+    num_phases = len(phases)
+    num_comps = len(comps)
+    sf = 3
+    fmin_str = ""
+    cmin_str = ""
+    kwell_str = ""
+    phase_names_str = ""
+    comp_names_str = ""
+    for phase in phases:
+        fmin_str += f'{fmin[phase]:.{sf}e}' + ", "
+        phase_names_str += phase + ", " 
+        for comp in comps:
+            cmin_str += f'{cmin[phase][comp]:.{sf}f}' + ","
+            kwell_str += f'{kwell[phase][comp]:.{sf}e}' + ","
+        cmin_str +=  " "
+        kwell_str += " "
+    
+    for comp in comps:
+        comp_names_str += comp + ", "
+    
+    ## Step 3: read template and write prm
+    import re
+    with open(template_file, 'r') as f_in, open(output_file, 'w') as f_out:
+            for line in f_in:
+                if re.match(r'^set Model constant num_phases\b', line):
+                    f_out.write("set Model constant num_phases = " + str(num_phases) + ", INT\n")
+                elif re.match(r'^set Model constant num_comps\b', line):
+                    f_out.write("set Model constant num_comps = " + str(num_comps) + ", INT\n")
+                elif re.match(r'^set Model constant fWell\b', line):
+                    f_out.write("set Model constant fWell = " + fmin_str + "DOUBLE ARRAY\n")
+                elif re.match(r'^set Model constant kWell\b', line):
+                    f_out.write("set Model constant kWell = " + kwell_str + "DOUBLE ARRAY\n")
+                elif re.match(r'^set Model constant cmin\b', line):
+                    f_out.write("set Model constant cmin = " + cmin_str + "DOUBLE ARRAY\n")
+                elif re.match(r'^set Model constant phase_names\b', line):
+                    f_out.write("set Model constant phase_names = " + phase_names_str + "STRING ARRAY\n")
+                elif re.match(r'^set Model constant comp_names\b', line):
+                    f_out.write("set Model constant comp_names = " + comp_names_str + "STRING ARRAY\n")
+                else:
+                    f_out.write(line)
+    
+    print("Model Parameters written to " + output_file + "\n")
+