# Autor: Stanislav Geidl
# C2184 Uvod do programovani v Pythonu
# Cviceni 08 - řešení

def find_word(word):
    word = word.lower()
    word_count = 0
    line_count = 0
    with open("krakatit.txt") as textfile:
        for line in textfile:
            if word in line.lower():
                line_count += 1
                word_count += line.lower().count(word)
    return (line_count, word_count)

print("Počet řádků: %4i  Počet výskytů: %5i"%(find_word("krakatit")))
print("Počet řádků: %4i  Počet výskytů: %5i"%(find_word("prokop")))
print("Počet řádků: %4i  Počet výskytů: %5i"%(find_word("věc")))

"""
xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee
"""

def read_mol(filename):
    with open(filename) as molfile:
        molfile.readline()
        molfile.readline()
        molfile.readline()
        count_line = molfile.readline()
        atom_count = int(count_line[:3])
        atoms = []
        for i in range(atom_count):
            line = molfile.readline()
            atoms.append((
                line[31:34],
                float(line[:10]),
                float(line[10:20]),
                float(line[20:30])
            ))
    return atoms

# alternativní řešení od Václava Hejreta
def read_mol_alternative(filename):
    with open(filename) as molfile:
        atoms = []
        for i,line in enumerate(molfile):
            if i == 3:
                atom_count = int(line[:3])
            elif i > 3 and i <= 3 + atom_count: 
                atoms.append((
                    line[31:34],
                    float(line[:10]),
                    float(line[10:20]),
                    float(line[20:30])
                ))
    return atoms

print(read_mol("caffeine.mol"))

def read_gaulog(filename):
    with open(filename) as logfile:
        energy = 0.0
        charges = []
        chrgblock = False
        for line in logfile:
            if line.startswith(" SCF Done"):
                energy = float(line.split()[4])
            if "Mulliken atomic charges:" in line:
                chrgblock = True
            elif chrgblock:
                if "Sum" in line:
                    # chrgblock = False
                    # continue
                    break
                data = line.split()
                if len(data) == 3:
                    charges.append(float(data[2]))
    return (energy, charges)

print(read_gaulog("NSC_1317.log"))