HideyoshiNakazone/DicePlayer
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Fixes Player Class Implementation

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This commit is contained in:
Vitor Hideyoshi
2022-06-01 20:03:58 -03:00
parent 44cb4268ef
commit e54b3e55fa
10 changed files with 94 additions and 145 deletions
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121
diceplayer/DPpack/Player.py
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@@ -21,22 +21,32 @@ env = ["OMP_STACKSIZE"]
class Player:
maxcyc = None
opt = None
nprocs = None
qmprog = None
lps = None
ghosts = None
altsteps = None
combrule = None
TOL_RMS_FORCE = 3e-4
TOL_MAX_FORCE = 4.5e-4
TOL_RMS_STEP = 1.2e-3
TOL_MAX_SET = 1.8e-3
TRUST_RADIUS = None
continued: bool = False
def __init__(self, infile: TextIO, outfile: TextIO) -> None:
self.infile = infile
self.outfile = outfile
self.continued: bool = None
self.system = System()
self.player = self.Player()
self.player_keywords = [
a
for a in dir(self.player)
if not a.startswith("__") and not callable(getattr(self.player, a))
]
self.dice = Dice(infile, outfile)
self.dice_keywords = [
a
@@ -51,28 +61,20 @@ class Player:
if not a.startswith("__") and not callable(getattr(self.gaussian, a))
]
self.TOL_RMS_FORCE = 3e-4
self.TOL_MAX_FORCE = 4.5e-4
self.TOL_RMS_STEP = 1.2e-3
self.TOL_MAX_SET = 1.8e-3
self.TRUST_RADIUS = None
self.combrule = None
@NotNull(
requiredArgs=["maxcyc", "opt", "nprocs", "qmprog", "lps", "ghosts", "altsteps"]
)
def updateKeywords(self, **data):
self.__dict__.update(data)
self.__dict__.update(**data)
def read_keywords(self) -> None:
with self.infile as f:
data = yaml.load(f, Loader=yaml.SafeLoader)
self.updateKeywords(data.get("diceplayer"))
self.dice.updateKeywords(data.get("dice"))
self.gaussian.updateKeywords(data.get("gaussian"))
self.updateKeywords(**data.get("diceplayer"))
self.dice.updateKeywords(**data.get("dice"))
self.gaussian.updateKeywords(**data.get("gaussian"))
def check_keywords(self) -> None:
@@ -108,7 +110,7 @@ class Player:
)
# Check only if QM program is Gaussian:
if self.player.qmprog in ("g03", "g09", "g16"):
if self.qmprog in ("g03", "g09", "g16"):
if self.gaussian.level == None:
sys.exit(
@@ -126,14 +128,14 @@ class Player:
sys.exit("Error: file {} not found".format(self.gaussian.gbottom))
if self.gaussian.pop != "chelpg" and (
self.player.ghosts == "yes" or self.player.lps == "yes"
self.ghosts == "yes" or self.lps == "yes"
):
sys.exit(
"Error: ghost atoms or lone pairs only available with 'pop = chelpg')"
)
# Check only if QM program is Molcas:
# if self.player.qmprog == "molcas":
# if self.qmprog == "molcas":
# if self.molcas.mbottom == None:
# sys.exit("Error: 'mbottom' keyword not specified in file {}".format(self.infile))
@@ -144,7 +146,7 @@ class Player:
# if self.molcas.basis == None:
# sys.exit("Error: 'basis' keyword not specified in file {}".format(self.infile))
if self.player.altsteps != 0:
if self.altsteps != 0:
# Verifica se tem mais de 1 molecula QM
# (No futuro usar o RMSD fit para poder substituir todas as moleculas QM
@@ -155,9 +157,9 @@ class Player:
)
# if not zero, altsteps cannot be less than min_steps
self.player.altsteps = max(min_steps, self.player.altsteps)
self.altsteps = max(min_steps, self.altsteps)
# altsteps value is always the nearest multiple of 1000
self.player.altsteps = round(self.player.altsteps / 1000) * 1000
self.altsteps = round(self.altsteps / 1000) * 1000
for i in range(len(self.dice.nstep)):
# nstep can never be less than min_steps
@@ -198,16 +200,6 @@ class Player:
"\n"
)
for key in sorted(self.player_keywords):
if getattr(self.player, key) != None:
if isinstance(getattr(self.player, key), list):
string = " ".join(str(x) for x in getattr(self.player, key))
self.outfile.write("{} = {}\n".format(key, string))
else:
self.outfile.write(
"{} = {}\n".format(key, getattr(self.player, key))
)
self.outfile.write("\n")
self.outfile.write(
@@ -227,7 +219,7 @@ class Player:
self.outfile.write("\n")
if self.player.qmprog in ("g03", "g09", "g16"):
if self.qmprog in ("g03", "g09", "g16"):
self.outfile.write(
"------------------------------------------------------------------------------------------\n"
@@ -248,7 +240,7 @@ class Player:
self.outfile.write("\n")
# elif self.player.qmprog == "molcas":
# elif self.qmprog == "molcas":
# self.outfile.write("------------------------------------------------------------------------------------------\n"
# " MOLCAS variables being used in this run:\n"
@@ -492,7 +484,7 @@ class Player:
self.outfile.write("\n")
if self.player.ghosts == "yes" or self.player.lps == "yes":
if self.ghosts == "yes" or self.lps == "yes":
self.outfile.write(
"\n"
"------------------------------------------------------------------------------------------\n"
@@ -585,11 +577,11 @@ class Player:
self.dice.configure(
StepDTO(
self.player.initcyc,
self.player.nprocs,
self.player.altsteps,
self.system.nmols,
self.system.molecule,
initcyc=self.initcyc,
nprocs=self.nprocs,
altsteps=self.altsteps,
nmol=self.system.nmols,
molecule=self.system.molecule,
)
)
@@ -600,17 +592,17 @@ class Player:
def gaussian_start(self, cycle: int, geomsfh: TextIO):
self.gaussian.configure(
self.player.initcyc,
self.player.nprocs,
self.initcyc,
self.nprocs,
self.dice.ncores,
self.player.altsteps,
self.player.switchcyc,
self.player.opt,
self.altsteps,
self.switchcyc,
self.opt,
self.system.nmols,
self.system.molecule,
)
position = self.gaussian.start(cycle, self.outfile, self.player.readhessian)
position = self.gaussian.start(cycle, self.outfile, self.readhessian)
## Update the geometry of the reference molecule
self.system.update_molecule(position, self.outfile)
@@ -637,7 +629,7 @@ class Player:
else:
nconfigs = int(self.dice.nstep[-1] / self.dice.isave)
norm_factor = nconfigs * self.player.nprocs
norm_factor = nconfigs * self.nprocs
nsitesref = len(self.system.molecule[0].atom)
# nsitesref = (
@@ -653,7 +645,7 @@ class Player:
thickness = []
picked_mols = []
for proc in range(1, self.player.nprocs + 1): # Run over folders
for proc in range(1, self.nprocs + 1): # Run over folders
simdir = "simfiles"
path = (
@@ -748,7 +740,7 @@ class Player:
asec_charges[-1]["rz"] = atom.rz
asec_charges[-1]["chg"] = atom.chg / norm_factor
# if self.player.vdwforces == "yes":
# if self.vdwforces == "yes":
# vdw_meanfield[-1]["rx"] = atom["rx"]
# vdw_meanfield[-1]["ry"] = atom["ry"]
# vdw_meanfield[-1]["rz"] = atom["rz"]
@@ -809,23 +801,4 @@ class Player:
)
otherfh.close()
return asec_charges
class Player:
def __init__(self) -> None:
self.maxcyc = None
self.nprocs = 1
self.switchcyc = 3
self.altsteps = 20000
self.maxstep = 0.3
self.opt = "yes"
self.freq = "no"
self.readhessian = "no"
self.lps = "no"
self.ghosts = "no"
self.vdwforces = "no"
self.tol_factor = 1.2
self.qmprog = "g16"
self.initcyc = 1
return asec_charges