pypsbuilder 2.5.1__py3-none-any.whl

pypsbuilder/tcinit.py

@@ -0,0 +1,992 @@
+"""THERMOCALC API classes.
+
+This module contain function to initialize working directory. It will
+download the latest 3.5 version of THERMOCALC and appropriate dataset
+and ax file according to user selection
+
+"""
+
+# author: Ondrej Lexa
+# website: https://github.com/ondrolexa/pypsbuilder
+
+from pathlib import Path
+import platform
+from io import BytesIO
+import shutil
+from urllib.request import urlopen
+from zipfile import ZipFile
+import unicodedata
+import string
+
+# recent files
+set_urls = {
+    "metapelite": "https://hpxeosandthermocalc.files.wordpress.com/2022/01/tc-thermoinput-metapelite-2022-01-23.zip",
+    "metabasite": "https://hpxeosandthermocalc.files.wordpress.com/2022/01/tc-thermoinput-metabasite-2022-01-30.zip",
+    "igneous": "https://hpxeosandthermocalc.files.wordpress.com/2022/01/tc-thermoinput-igneous-2022-01-23.zip",
+}
+
+exe_urls = {
+    "linux": "https://hpxeosandthermocalc.files.wordpress.com/2020/12/tc350beta-linux-bundle.zip",
+    "win": "https://hpxeosandthermocalc.files.wordpress.com/2020/12/tc350-win-bundle.zip",
+    "mac": "https://hpxeosandthermocalc.files.wordpress.com/2020/12/tc350beta-mac-bundle.zip",
+    "macasi": "https://hpxeosandthermocalc.files.wordpress.com/2020/12/tc350beta-macasi-bundle.zip",
+}
+
+
+def tcprojinit():
+    cwd = Path.cwd()
+    dir_needed = True
+    while dir_needed:
+        dest_tmp = input(f"Enter project directory [{cwd}]: ")
+        if dest_tmp == "":
+            dest = cwd
+        else:
+            dest = Path(dest_tmp)
+        if dest.is_dir():
+            if not any(dest.iterdir()):
+                dir_needed = False
+            else:
+                print(f"ERROR: {dest} is not empty...")
+        else:
+            print(f"ERROR: {dest} is not valid directory...")
+
+    projname_needed = True
+    whitelist = f"_{string.ascii_letters}{string.digits}"
+    while projname_needed:
+        projname = input("Enter name of the project (max 8 chars) [project]: ")
+        if projname == "":
+            projname = "project"
+        # replace spaces
+        projname = projname.replace(" ", "_")
+        # keep only valid ascii chars
+        projname = (
+            unicodedata.normalize("NFKD", projname).encode("ASCII", "ignore").decode()
+        )
+        # keep only whitelisted chars
+        projname = "".join(c for c in projname if c in whitelist)
+        if len(projname) < 1:
+            print("ERROR: project name may not be empty")
+        elif len(projname) > 8:
+            print("ERROR: project name may not be longer than 8 characters")
+        else:
+            projname_needed = False
+
+    set_needed = True
+    sets = {1: "metapelite", 2: "metabasite", 3: "igneous"}
+    while set_needed:
+        print("Choose THEMOCALC input set")
+        for k in sets:
+            print(f" {k}. {sets[k]} set")
+        try:
+            n = input("Which set? [1]: ")
+            if n == "":
+                n = "1"
+            if int(n) in [1, 2, 3]:
+                set_needed = False
+        except ValueError:
+            print("ERROR: enter 1, 2 or 3")
+    tcset = sets[int(n)]
+
+    if tcset == "metapelite":
+        ds = "62"
+        systems = {1: "mp50MnNCKFMASHTO", 2: "mp50NCKFMASHTO", 3: "mp50KFMASH"}
+        system_needed = True
+        while system_needed:
+            print("Choose system for metapelite set")
+            for k in systems:
+                print(f" {k}. {systems[k]}")
+            try:
+                v = input("Which system? [1]: ")
+                if v == "":
+                    v = "1"
+                if int(v) in [1, 2, 3]:
+                    system_needed = False
+            except ValueError:
+                print("ERROR: enter 1, 2 or 3")
+        system = systems[int(v)]
+        guesses = metapelite_guesses[system]
+    elif tcset == "metabasite":
+        ds = "62"
+        system = "mb50NCKFMASHTO"
+        guesses = metabasite_guesses[system]
+    else:
+        ds = "633"
+        systems = {1: "ig50NCKFMASHTOCr", 2: "ig50NCKFMASTOCr"}
+        system_needed = True
+        while system_needed:
+            print("Choose system for igneous set")
+            for k in systems:
+                print(f" {k}. {systems[k]}")
+            try:
+                v = input("Which system? [1]: ")
+                if v == "":
+                    v = "1"
+                if int(v) in [1, 2]:
+                    system_needed = False
+            except ValueError:
+                print("ERROR: enter 1 or 2")
+        system = systems[int(v)]
+        guesses = igneous_guesses[system]
+
+    # create prefs file
+    with open(dest / "tc-prefs.txt", "w") as f:
+        content = string.Template(tcpref_tmpl).substitute(dataset=ds, project=projname)[
+            1:
+        ]
+        f.write(content)
+
+    # download executable
+    comp = platform.system()
+    if comp == "Linux":
+        with urlopen(exe_urls["linux"]) as zip:
+            with ZipFile(BytesIO(zip.read())) as zfile:
+                source = zfile.open("tc350beta-linux-bundle/tc350beta")
+                target = open(dest / "tc350beta", "wb")
+                with source, target:
+                    shutil.copyfileobj(source, target)
+                Path(dest / "tc350beta").chmod(33261)
+    elif comp == "Windows":
+        with urlopen(exe_urls["win"]) as zip:
+            with ZipFile(BytesIO(zip.read())) as zfile:
+                source = zfile.open("tc350-win-bundle/tc350beta.exe")
+                target = open(dest / "tc350beta.exe", "wb")
+                with source, target:
+                    shutil.copyfileobj(source, target)
+                Path(dest / "tc350beta.exe").chmod(33261)
+    elif comp == "Darwin":
+        proc = platform.processor()
+        if proc == "x86_64":
+            with urlopen(exe_urls["mac"]) as zip:
+                with ZipFile(BytesIO(zip.read())) as zfile:
+                    source = zfile.open("tc350beta-bundle/tc350beta")
+                    target = open(dest / "tc350beta", "wb")
+                    with source, target:
+                        shutil.copyfileobj(source, target)
+                    Path(dest / "tc350beta").chmod(33261)
+        elif proc == "arm":
+            with urlopen(exe_urls["macasi"]) as zip:
+                with ZipFile(BytesIO(zip.read())) as zfile:
+                    source = zfile.open("tc350beta-macASi-bundle/tc350si")
+                    target = open(dest / "tc350si", "wb")
+                    with source, target:
+                        shutil.copyfileobj(source, target)
+                    Path(dest / "tc350si").chmod(33261)
+        else:
+            raise AttributeError(f"Unsupported MacOS {proc} processor")
+    else:
+        raise AttributeError(f"Unsupported {comp} platform")
+
+    # download set
+    tcset_url = set_urls[tcset]
+    prefix = tcset_url.split("/")[-1].split(".")[0]
+    with urlopen(tcset_url) as zip:
+        with ZipFile(BytesIO(zip.read())) as zfile:
+            with zfile.open(f"{prefix}/samecoding_and_starting_guesses.txt") as f:
+                scsg = f.readlines()
+            scsg = [s.decode("mac-roman") for s in scsg]
+            samecoding = "".join([ln for ln in scsg if ln.startswith("samecoding")])
+            source = zfile.open(f"{prefix}/tc-ds{ds}.txt")
+            target = open(dest / f"tc-ds{ds}.txt", "wb")
+            with source, target:
+                shutil.copyfileobj(source, target)
+            source = zfile.open(f"{prefix}/tc-{system}.txt")
+            target = open(dest / f"tc-{system}.txt", "wb")
+            with source, target:
+                shutil.copyfileobj(source, target)
+
+    # create project file
+    with open(dest / f"tc-{projname}.txt", "w") as f:
+        content = string.Template(tcprj_tmpl).substitute(
+            system=system, project=projname, samecoding=samecoding, guesses=guesses
+        )[1:]
+        f.write(content)
+
+
+tcpref_tmpl = """
+setpagewidth 700
+dataset $dataset
+scriptfile $project
+calcmode 1
+*
+"""
+
+metapelite_guesses = {
+    "mp50KFMASH": """
+% --------------------------------------------------------
+%  Starting guesses in KFMASH
+%  for g liq mu bi opx sa cd st chl ctd sp1
+% --------------------------------------------------------
+
+xyzguess x(g)          0.828230
+
+xyzguess q(liq)        0.361210
+xyzguess fsp(liq)      0.298204
+xyzguess ol(liq)      0.0452697
+xyzguess x(liq)        0.811725
+xyzguess h2o(liq)      0.273973
+
+xyzguess x(mu)         0.424480
+xyzguess y(mu)         0.855215  range  0.000 2.000
+
+xyzguess x(bi)         0.515248
+xyzguess y(bi)         0.181294
+xyzguess Q(bi)         0.135847
+
+xyzguess x(opx)        0.725005
+xyzguess y(opx)        0.157290  range  0.000 2.000
+xyzguess Q(opx)        0.258819
+
+xyzguess  x(sa)         0.1
+xyzguess  y(sa)         0.3
+xyzguess  Q(sa)         0.05 range -1 1
+
+xyzguess x(cd)         0.529141
+xyzguess h(cd)         0.259128
+
+xyzguess x(st)         0.9
+
+xyzguess x(chl)        0.412420
+xyzguess y(chl)        0.610079
+xyzguess QAl(chl)      0.389713  range -1.000 1.000
+xyzguess Q1(chl)      0.0751369  range -1.000 1.000
+xyzguess Q4(chl)      0.0641869  range -1.000 1.000
+
+xyzguess x(ctd)           0.88
+
+xyzguess x(sp1)           0.9
+""",
+    "mp50NCKFMASHTO": """
+% --------------------------------------------------------
+%  Starting guesses in NCKFMASHTO
+%  for g liq pl ksp ep ma mu pa bi opx sa cd st chl ctd sp mt ilmm hemm ilm hem mt1
+% --------------------------------------------------------
+
+xyzguess x(g)          0.833575
+xyzguess z(g)         0.0735303
+xyzguess f(g)         0.0524207
+
+xyzguess q(L)          0.260829
+xyzguess fsp(L)        0.332998
+xyzguess na(L)         0.267890
+xyzguess an(L)        0.0124108
+xyzguess ol(L)       0.00460699
+xyzguess x(L)          0.799969
+xyzguess h2o(L)        0.376568
+
+xyzguess ca(pl4tr)        0.410144
+xyzguess k(pl4tr)        0.0182303
+
+xyzguess na(k4tr)       0.159152
+xyzguess ca(k4tr)     0.00450582
+
+xyzguess f(ep)         0.379418
+xyzguess Q(ep)         0.346850  range  0.000 0.500
+
+xyzguess x(ma)         0.6
+xyzguess y(ma)         0.96
+xyzguess f(ma)         0.001
+xyzguess n(ma)         0.05
+xyzguess c(ma)         0.94
+
+xyzguess x(mu)         0.501982
+xyzguess y(mu)         0.839614
+xyzguess f(mu)        0.0172093
+xyzguess n(mu)         0.144000
+xyzguess c(mu)       0.00179401
+
+xyzguess x(pa)         0.501982
+xyzguess y(pa)         0.998030
+xyzguess f(pa)       0.00182412
+xyzguess n(pa)         0.945628
+xyzguess c(pa)        0.0116010
+
+xyzguess x(bi)         0.698859
+xyzguess y(bi)         0.268818
+xyzguess f(bi)         0.158096
+xyzguess t(bi)        0.0981352
+xyzguess Q(bi)        0.0683120
+
+xyzguess x(opx)        0.811609
+xyzguess y(opx)        0.128377  range  0.000 2.000
+xyzguess f(opx)            0.01
+xyzguess c(opx)            0.01
+xyzguess Q(opx)        0.216433
+
+xyzguess  x(sa)            0.1
+xyzguess  y(sa)            0.3
+xyzguess  f(sa)            0.05
+xyzguess  Q(sa)            0.05 range -1 1
+
+xyzguess x(cd)         0.480790
+xyzguess h(cd)         0.427693
+
+xyzguess  x(st)            0.88
+xyzguess  f(st)            0.05
+xyzguess  t(st)            0.04
+
+xyzguess x(chl)        0.551609
+xyzguess y(chl)        0.328449
+xyzguess f(chl)        0.418479
+xyzguess QAl(chl)      0.253018  range -1.000 1.000
+xyzguess Q1(chl)       0.123137  range -1.000 1.000
+xyzguess Q4(chl)       0.121632  range -1.000 1.000
+
+xyzguess x(ctd)        0.990857
+xyzguess f(ctd)            0.01
+
+xyzguess  x(sp)    0.6
+xyzguess  y(sp)    0.95
+xyzguess  z(sp)    0.01
+
+xyzguess  x(mt)    0.85
+xyzguess  y(mt)    0.05
+xyzguess  z(mt)    0.01
+
+xyzguess i(ilmm)       0.890349
+xyzguess g(ilmm)      0.0148847
+xyzguess Q(ilmm)       0.828083  range -1.000 1.000
+
+xyzguess i(hemm)       0.380640
+xyzguess g(hemm)     0.00296953
+xyzguess Q(hemm)     -0.0102634  range -0.300 0.300
+
+xyzguess  x(ilm)       0.80
+xyzguess  Q(ilm)       0.8   range -0.99 0.99
+
+xyzguess  x(hem)       0.20
+xyzguess  Q(hem)       0.8   range -0.99 0.99
+
+xyzguess x(mt1)        0.683170
+xyzguess Q(mt1)        0.727847
+""",
+    "mp50MnNCKFMASHTO": """
+% --------------------------------------------------------
+%  Starting guesses in MnNCKFMASHTO
+%  for g liq pl ksp ep ma mu pa bi opx sa cd st chl ctd sp mt ilmm hemm ilm hem mt1
+% --------------------------------------------------------
+
+
+xyzguess x(g)          0.824169
+xyzguess z(g)         0.0317199
+xyzguess m(g)          0.118530
+xyzguess f(g)         0.0260643
+
+xyzguess q(L)          0.173460
+xyzguess fsp(L)        0.311414
+xyzguess na(L)         0.443405
+xyzguess an(L)       0.00913561
+xyzguess ol(L)       0.00192499
+xyzguess x(L)          0.746571
+xyzguess h2o(L)        0.485792
+
+xyzguess ca(pl)        0.377110
+xyzguess k(pl)        0.0370401
+
+xyzguess na(ksp)       0.227897
+xyzguess ca(ksp)      0.0114380
+
+xyzguess f(ep)         0.379418
+xyzguess Q(ep)         0.346850  range  0.000 0.500
+
+xyzguess x(ma)         0.6
+xyzguess y(ma)         0.96
+xyzguess f(ma)         0.001
+xyzguess n(ma)         0.05
+xyzguess c(ma)         0.94
+
+xyzguess x(mu)         0.501982
+xyzguess y(mu)         0.839614
+xyzguess f(mu)        0.0172093
+xyzguess n(mu)         0.144000
+xyzguess c(mu)       0.00179401
+
+xyzguess x(pa)         0.501982
+xyzguess y(pa)         0.998030
+xyzguess f(pa)       0.00182412
+xyzguess n(pa)         0.945628
+xyzguess c(pa)        0.0116010
+
+xyzguess x(bi)         0.607873
+xyzguess m(bi)       0.00462747
+xyzguess y(bi)         0.264120
+xyzguess f(bi)         0.132141
+xyzguess t(bi)         0.140166
+xyzguess Q(bi)        0.0850578
+
+xyzguess x(opx)        0.811609
+xyzguess m(opx)           0.001
+xyzguess y(opx)        0.128377  range  0.000 2.000
+xyzguess f(opx)            0.01
+xyzguess c(opx)            0.01
+xyzguess Q(opx)        0.216433
+
+xyzguess  x(sa)            0.1
+xyzguess  y(sa)            0.3
+xyzguess  f(sa)            0.05
+xyzguess  Q(sa)            0.05 range -1 1
+
+xyzguess x(cd)         0.407167
+xyzguess m(cd)        0.0213095
+xyzguess h(cd)         0.597164
+
+xyzguess  x(st)            0.88
+xyzguess  m(st)            0.02
+xyzguess  f(st)            0.05
+xyzguess  t(st)            0.04
+
+xyzguess x(chl)        0.551609
+xyzguess y(chl)        0.328449
+xyzguess f(chl)        0.418479
+xyzguess m(chl)      0.00762984
+xyzguess QAl(chl)      0.253018  range -1.000 1.000
+xyzguess Q1(chl)       0.123137  range -1.000 1.000
+xyzguess Q4(chl)       0.121632  range -1.000 1.000
+
+xyzguess x(ctd)        0.990857
+xyzguess m(ctd)           0.001
+xyzguess f(ctd)            0.01
+
+xyzguess  x(sp)    0.6
+xyzguess  y(sp)    0.95
+xyzguess  z(sp)    0.01
+
+xyzguess  x(mt)    0.85
+xyzguess  y(mt)    0.05
+xyzguess  z(mt)    0.01
+
+xyzguess i(ilmm)       0.858568
+xyzguess g(ilmm)      0.0294376
+xyzguess m(ilmm)      0.0323075
+xyzguess Q(ilmm)       0.691587  range -1.000 1.000
+
+xyzguess i(hemm)       0.380640
+xyzguess g(hemm)     0.00296953
+xyzguess m(hemm)      0.0305831
+xyzguess Q(hemm)     -0.0102634  range -0.300 0.300
+
+xyzguess  x(ilm)       0.80
+xyzguess  Q(ilm)       0.8   range -0.99 0.99
+
+xyzguess  x(hem)       0.20
+xyzguess  Q(hem)       0.8   range -0.99 0.99
+
+xyzguess x(mt1)        0.632160
+xyzguess Q(mt1)        0.564334
+""",
+}
+
+metabasite_guesses = {
+    "mb50NCKFMASHTO": """
+% -------------------
+xyzguess q(L)          0.151242
+xyzguess fsp(L)        0.248743
+xyzguess na(L)         0.807843
+xyzguess wo(L)        0.0684231
+xyzguess sil(L)       0.0655694
+xyzguess ol(L)        0.0316206
+xyzguess x(L)          0.768652
+xyzguess yan(L)       0.0528953
+% -------------------
+xyzguess x(hb)         0.413657
+xyzguess y(hb)         0.605749
+xyzguess z(hb)         0.403086
+xyzguess a(hb)         0.378213
+xyzguess k(hb)        0.0242954
+xyzguess c(hb)         0.587566
+xyzguess f(hb)        0.0973952
+xyzguess t(hb)        0.0102669
+xyzguess Q1(hb)      -0.0247639  range -1.000 1.000
+xyzguess Q2(hb)        0.146095  range -1.000 1.000
+% -------------------
+xyzguess x(act)        0.326601
+xyzguess y(act)        0.179241
+xyzguess z(act)        0.235348
+xyzguess a(act)       0.0871526
+xyzguess k(act)       0.0294549
+xyzguess c(act)        0.755176
+xyzguess f(act)       0.0417267
+xyzguess t(act)      0.00311795
+xyzguess Q1(act)     -0.0378596  range -1.000 1.000
+xyzguess Q2(act)      0.0801985  range -1.000 1.000
+% -------------------
+xyzguess x(gl)         0.429246
+xyzguess y(gl)         0.754475
+xyzguess z(gl)         0.884454
+xyzguess a(gl)        0.0919829
+xyzguess k(gl)        0.0275627
+xyzguess c(gl)         0.113398
+xyzguess f(gl)         0.100787
+xyzguess t(gl)       0.00965433
+xyzguess Q1(gl)     -0.00997847  range -1.000 1.000
+xyzguess Q2(gl)        0.118435  range -1.000 1.000
+% -------------------
+xyzguess x(aug)         0.471978
+xyzguess y(aug)        0.0971420
+xyzguess f(aug)         0.102416
+xyzguess z(aug)         0.832303
+xyzguess j(aug)        0.0361891
+xyzguess Qfm(aug)       0.523857  range  0.000 2.000
+xyzguess Qal(aug)      0.0920156
+% -------------------
+xyzguess x(dio)        0.331989
+xyzguess j(dio)        0.222852
+xyzguess f(dio)        0.327043
+xyzguess Q(dio)       0.0512517  range -0.500 0.500
+xyzguess Qaf(dio)     0.0122242  range -0.500 0.500 % less than f j
+xyzguess Qfm(dio)     -0.118441  range -0.500 0.500
+% -------------------
+xyzguess x(o)         0.300730
+xyzguess j(o)         0.461012
+xyzguess f(o)         0.377487
+xyzguess Q(o)         0.336513  range -0.500 0.500
+xyzguess Qaf(o)       0.113305  range -0.500 0.500 % less than f j
+xyzguess Qfm(o)     -0.0578233  range -0.500 0.500
+% -------------------
+xyzguess x(jd)        0.45
+xyzguess j(jd)        0.86
+xyzguess f(jd)        0.01
+xyzguess Q(jd)        0.04   range -0.500 0.500
+xyzguess Qaf(jd)      0.001  range -0.500 0.500 % less than f j
+xyzguess Qfm(jd)      0.1    range -0.500 0.500
+% -------------------
+xyzguess x(opx)        0.539535
+xyzguess y(opx)        0.0502431
+xyzguess f(opx)        0.0226851
+xyzguess c(opx)        0.0486599
+xyzguess Q(opx)        0.387159
+% -------------------
+xyzguess x(g)          0.790028
+xyzguess z(g)          0.354536
+xyzguess f(g)          0.0339621
+% -------------------
+xyzguess x(ol)	       0.15
+% -------------------
+xyzguess na(k4tr)       0.1
+xyzguess ca(k4tr)       0.004
+% -------------------
+xyzguess ca(pl4tr)        0.557700
+xyzguess k(pl4tr)         0.00702782
+% -------------------
+xyzguess ca(abc)       0.001
+% -------------------
+xyzguess x(sp)		0.4
+xyzguess y(sp)		0.95
+xyzguess z(sp)		0.01
+% -------------------
+xyzguess x(mt)		0.85
+xyzguess y(mt)		0.09
+xyzguess z(mt)		0.14
+% -------------------
+xyzguess x(ilm)         0.846768
+xyzguess Q(ilm)         0.72  range -0.990 0.990
+% -------------------
+xyzguess x(hem)         0.1
+xyzguess Q(hem)         0.01  range -0.990 0.990
+% -------------------
+xyzguess i(ilmm)        0.843297
+xyzguess g(ilmm)        0.0194365
+xyzguess Q(ilmm)        0.771192  range -0.990 0.990
+% -------------------
+xyzguess i(hemm)        0.489714
+xyzguess g(hemm)        0.0151609
+xyzguess Q(hemm)        0.000215607  range -0.050 0.050
+% -------------------
+xyzguess f(ep)          0.189427
+xyzguess Q(ep)          0.182107  range  0.000 0.500
+% -------------------
+xyzguess x(bi)          0.371956
+xyzguess y(bi)          0.0260159
+xyzguess f(bi)          0.0131769
+xyzguess t(bi)          0.0519677
+xyzguess Q(bi)          0.173733   range  -1.0 1.0
+% -------------------
+xyzguess x(mu)          0.275719
+xyzguess y(mu)          0.334730
+xyzguess f(mu)          0.0164856
+xyzguess n(mu)          0.00226622
+xyzguess c(mu)          3.36760e-5
+% -------------------
+xyzguess x(chl)        0.275349
+xyzguess y(chl)        0.451480
+xyzguess f(chl)        0.123838
+xyzguess QAl(chl)      0.424591  range -1.000 1.000
+xyzguess Q1(chl)       0.0859470  range -1.000 1.000
+xyzguess Q4(chl)       0.0245983  range -1.000 1.000
+% -------------------
+"""
+}
+
+igneous_guesses = {
+    "ig50NCKFMASHTOCr": """
+% silicate melt, hydrous (NCKFMASHTOCr)
+xyzguess wo(L)         0.107216
+xyzguess sl(L)        0.0873506
+xyzguess fo(L)        0.0142023
+xyzguess fa(L)        0.0109878
+xyzguess jd(L)         0.151907
+xyzguess hm(L)       0.00154624
+xyzguess ek(L)       9.81910e-6
+xyzguess ti(L)       0.00413534
+xyzguess kj(L)        0.0368694
+xyzguess yct(L)       0.0885231
+xyzguess h2o(L)        0.219727
+
+% aqueous fluid with dissolved silicates
+xyzguess wo(fl)     0.000103865
+xyzguess sl(fl)      5.87807e-5
+xyzguess fo(fl)      1.41812e-8
+xyzguess fa(fl)      3.11791e-8
+xyzguess jd(fl)     0.000862050
+xyzguess hm(fl)     0.000159068
+xyzguess ek(fl)      3.29610e-7
+xyzguess ti(fl)     0.000162396
+xyzguess kj(fl)      0.00562408
+xyzguess h2o(fl)       0.985936
+
+% plagioclase
+xyzguess ca(pl4tr)        0.8
+xyzguess k(pl4tr)        0.0116338
+
+% olivine
+xyzguess x(ol)         0.102434
+xyzguess c(ol)       0.00275804
+xyzguess Q(ol)      0.000156353
+
+% orthopyroxene
+xyzguess x(opx)       0.0956777
+xyzguess y(opx)        0.182193  range  0.000 2.000
+xyzguess c(opx)       0.0489271
+xyzguess Q(opx)      -0.0475598  range -1.000 1.000
+xyzguess f(opx)       0.0177886
+xyzguess t(opx)      0.00823030
+xyzguess cr(opx)      0.0205952
+xyzguess j(opx)      0.00906326
+
+% clinopyroxene
+xyzguess x(cpx)       0.0964208
+xyzguess y(cpx)       0.0825558  range  0.000 2.000
+xyzguess o(cpx)        0.219892
+xyzguess n(cpx)        0.118338
+xyzguess Q(cpx)      -0.0282419  range -1.000 1.000
+xyzguess f(cpx)       0.0209603
+xyzguess cr(cpx)      0.0154784
+xyzguess t(cpx)       0.0127859
+xyzguess k(cpx)      0.00527429
+
+% pigeonite
+xyzguess x(pig)        0.124
+xyzguess y(pig)        0.112  range  0.000 2.000
+xyzguess o(pig)        0.888
+xyzguess n(pig)        0.028
+xyzguess Q(pig)       -0.0115  range -1.000 1.000
+xyzguess f(pig)        0.004
+xyzguess cr(pig)       0.001
+xyzguess t(pig)        0.148
+xyzguess k(pig)        0.001
+
+% spinel
+xyzguess x(spn)        0.144990
+xyzguess y(spn)       0.0139965
+xyzguess c(spn)       0.0451070
+xyzguess t(spn)       0.0110937
+xyzguess Q1(spn)       0.503697
+xyzguess Q2(spn)      0.0807768
+xyzguess Q3(spn)      0.0218537
+
+% K-feldspar
+xyzguess na(k4tr)       0.1
+xyzguess ca(k4tr)       0.004
+
+% muscovite
+xyzguess x(mu)          0.275719
+xyzguess y(mu)          0.334730
+xyzguess f(mu)          0.0164856
+xyzguess n(mu)          0.00226622
+xyzguess c(mu)          3.36760e-5
+
+% biotite
+xyzguess x(bi)         0.457528
+xyzguess y(bi)        0.0772161
+xyzguess f(bi)        0.0158764
+xyzguess t(bi)         0.119336
+xyzguess Q(bi)         0.228603
+
+% garnet
+xyzguess x(g)          0.455851
+xyzguess c(g)          0.286243
+xyzguess f(g)        0.00253871
+xyzguess cr(g)      0.000841005
+xyzguess t(g)         0.0113394
+
+% epidote
+xyzguess f(ep)          0.189427
+xyzguess Q(ep)          0.182107  range  0.000 0.500
+
+% cordierite
+xyzguess x(cd)            0.3
+xyzguess h(cd)            0.7
+
+% Al-spinel
+xyzguess x(spn)            0.14499
+xyzguess y(spn)            0.01398
+xyzguess c(spn)            0.04504
+xyzguess t(spn)            0.01114
+xyzguess Q1(spn)           0.50372 range -1 1
+xyzguess Q2(spn)           0.08077 range -1 1
+xyzguess Q3(spn)           0.02183 range -1 1
+
+% Cr-spinel
+xyzguess x(cm)            0.2
+xyzguess y(cm)            0.1
+xyzguess c(cm)            0.8
+xyzguess t(cm)            0.05
+xyzguess Q1(cm)           0.05 range -1 1
+xyzguess Q2(cm)           0.05 range -1 1
+xyzguess Q3(cm)           0.05 range -1 1
+
+% magnetite
+xyzguess x(mt)            0.8
+xyzguess y(mt)            0.55
+xyzguess c(mt)            0.2
+xyzguess t(mt)            0.01
+xyzguess Q1(mt)           0.33 range -1 1
+xyzguess Q2(mt)           0.14 range -1 1
+xyzguess Q3(mt)           0.25 range -1 1
+
+% hornblende
+xyzguess x(hb)         0.355436
+xyzguess y(hb)         0.393748
+xyzguess z(hb)        0.0255955
+xyzguess a(hb)         0.476446
+xyzguess k(hb)        0.0647451
+xyzguess c(hb)         0.924162
+xyzguess f(hb)         0.103286
+xyzguess t(hb)        0.0360617
+xyzguess Q1(hb)      -0.0186478  range -1.000 1.000
+xyzguess Q2(hb)        0.111970  range -1.000 1.000
+
+% ilmenite
+xyzguess x(ilm)        0.913364
+xyzguess Q(ilm)        0.627896  range -0.990 0.990
+
+% --------------------------------------------------------
+""",
+    "ig50NCKFMASTOCr": """
+% silicate melt, dry (NCKFMASTOCr)
+xyzguess wo(L)         0.228033
+xyzguess sl(L)         0.123908
+xyzguess fo(L)         0.383275
+xyzguess fa(L)        0.0784050
+xyzguess jd(L)        0.0408634
+xyzguess hm(L)        0.0156940
+xyzguess ek(L)        0.0178215
+xyzguess ti(L)       0.00817432
+xyzguess kj(L)       0.00163650
+xyzguess yct(L)     0.000695507
+
+% aqueous fluid with dissolved silicates
+xyzguess wo(fl)     0.000103865
+xyzguess sl(fl)      5.87807e-5
+xyzguess fo(fl)      1.41812e-8
+xyzguess fa(fl)      3.11791e-8
+xyzguess jd(fl)     0.000862050
+xyzguess hm(fl)     0.000159068
+xyzguess ek(fl)      3.29610e-7
+xyzguess ti(fl)     0.000162396
+xyzguess kj(fl)      0.00562408
+xyzguess h2o(fl)       0.985936
+
+% plagioclase
+xyzguess ca(pl4tr)        0.8
+xyzguess k(pl4tr)        0.0116338
+
+% olivine
+xyzguess x(ol)         0.102434
+xyzguess c(ol)       0.00275804
+xyzguess Q(ol)      0.000156353
+
+% orthopyroxene
+xyzguess x(opx)       0.0956777
+xyzguess y(opx)        0.182193  range  0.000 2.000
+xyzguess c(opx)       0.0489271
+xyzguess Q(opx)      -0.0475598  range -1.000 1.000
+xyzguess f(opx)       0.0177886
+xyzguess t(opx)      0.00823030
+xyzguess cr(opx)      0.0205952
+xyzguess j(opx)      0.00906326
+
+% clinopyroxene
+xyzguess x(cpx)       0.0964208
+xyzguess y(cpx)       0.0825558  range  0.000 2.000
+xyzguess o(cpx)        0.219892
+xyzguess n(cpx)        0.118338
+xyzguess Q(cpx)      -0.0282419  range -1.000 1.000
+xyzguess f(cpx)       0.0209603
+xyzguess cr(cpx)      0.0154784
+xyzguess t(cpx)       0.0127859
+xyzguess k(cpx)      0.00527429
+
+% pigeonite
+xyzguess x(pig)        0.124
+xyzguess y(pig)        0.112  range  0.000 2.000
+xyzguess o(pig)        0.888
+xyzguess n(pig)        0.028
+xyzguess Q(pig)       -0.0115  range -1.000 1.000
+xyzguess f(pig)        0.004
+xyzguess cr(pig)       0.001
+xyzguess t(pig)        0.148
+xyzguess k(pig)        0.001
+
+% spinel
+xyzguess x(spn)        0.144990
+xyzguess y(spn)       0.0139965
+xyzguess c(spn)       0.0451070
+xyzguess t(spn)       0.0110937
+xyzguess Q1(spn)       0.503697
+xyzguess Q2(spn)      0.0807768
+xyzguess Q3(spn)      0.0218537
+
+% K-feldspar
+xyzguess na(k4tr)       0.1
+xyzguess ca(k4tr)       0.004
+
+% muscovite
+xyzguess x(mu)          0.275719
+xyzguess y(mu)          0.334730
+xyzguess f(mu)          0.0164856
+xyzguess n(mu)          0.00226622
+xyzguess c(mu)          3.36760e-5
+
+% biotite
+xyzguess x(bi)         0.457528
+xyzguess y(bi)        0.0772161
+xyzguess f(bi)        0.0158764
+xyzguess t(bi)         0.119336
+xyzguess Q(bi)         0.228603
+
+% garnet
+xyzguess x(g)          0.455851
+xyzguess c(g)          0.286243
+xyzguess f(g)        0.00253871
+xyzguess cr(g)      0.000841005
+xyzguess t(g)         0.0113394
+
+% epidote
+xyzguess f(ep)          0.189427
+xyzguess Q(ep)          0.182107  range  0.000 0.500
+
+% cordierite
+xyzguess x(cd)            0.3
+xyzguess h(cd)            0.7
+
+% Al-spinel
+xyzguess x(spn)            0.14499
+xyzguess y(spn)            0.01398
+xyzguess c(spn)            0.04504
+xyzguess t(spn)            0.01114
+xyzguess Q1(spn)           0.50372 range -1 1
+xyzguess Q2(spn)           0.08077 range -1 1
+xyzguess Q3(spn)           0.02183 range -1 1
+
+% Cr-spinel
+xyzguess x(cm)            0.2
+xyzguess y(cm)            0.1
+xyzguess c(cm)            0.8
+xyzguess t(cm)            0.05
+xyzguess Q1(cm)           0.05 range -1 1
+xyzguess Q2(cm)           0.05 range -1 1
+xyzguess Q3(cm)           0.05 range -1 1
+
+% magnetite
+xyzguess x(mt)            0.8
+xyzguess y(mt)            0.55
+xyzguess c(mt)            0.2
+xyzguess t(mt)            0.01
+xyzguess Q1(mt)           0.33 range -1 1
+xyzguess Q2(mt)           0.14 range -1 1
+xyzguess Q3(mt)           0.25 range -1 1
+
+% hornblende
+xyzguess x(hb)         0.355436
+xyzguess y(hb)         0.393748
+xyzguess z(hb)        0.0255955
+xyzguess a(hb)         0.476446
+xyzguess k(hb)        0.0647451
+xyzguess c(hb)         0.924162
+xyzguess f(hb)         0.103286
+xyzguess t(hb)        0.0360617
+xyzguess Q1(hb)      -0.0186478  range -1.000 1.000
+xyzguess Q2(hb)        0.111970  range -1.000 1.000
+
+% ilmenite
+xyzguess x(ilm)        0.913364
+xyzguess Q(ilm)        0.627896  range -0.990 0.990
+
+% --------------------------------------------------------
+""",
+}
+
+tcprj_tmpl = """
+% ==================================================================
+% Scriptfile for $project
+%
+% Use "%" for commenting (nothing is read between % and the line ending).
+% No lines are read after the "*" character.
+% ==================================================================
+
+axfile $system
+
+autoexit
+
+% ============
+% which phases
+% ============
+
+inexcess  no
+omit no
+tozero no
+
+% ================
+% which conditions
+% ================
+
+diagramPT 2 10 350 800
+
+% ================
+% psbuilder blocks
+% ================
+
+%{PSBCALC-BEGIN}
+calcP 11 15 0.08
+calcT 370 425
+calctatp yes
+with bi ab pa sph mu g ep
+zeromodeisopleth ab
+%{PSBCALC-END}
+
+% =====================
+% pseudosection-related
+% =====================
+
+pseudosection
+
+%{PSBBULK-BEGIN}
+bulk  H2O    SiO2  Al2O3 CaO  MgO  FeOt K2O  Na2O TiO2 MnO  O
+bulk  100.00 71.13 11.61 1.39 4.65 5.78 2.68 1.99 0.67 0.10 0.01
+%{PSBBULK-END}
+
+% ============
+% set up x-eos
+% ============
+$samecoding
+
+% ==========================
+% ptbuilder starting guesses
+% ==========================
+
+%{PSBGUESS-BEGIN}
+%{PSBGUESS-END}
+$guesses
+
+*
+"""