From 281a495c1db047d3042f5a5348c808649b8fb6f3 Mon Sep 17 00:00:00 2001
From: c2v2zw4k <c2v2zw4k@noreply.i2pd.xyz>
Date: Mon, 22 May 2023 03:09:27 +0000
Subject: [PATCH] Upload files to 'assets/addons/python/molGenerator/bin'

---
 assets/addons/python/molGenerator/bin/backup  |  2 +
 assets/addons/python/molGenerator/bin/filter  | 37 +++++++++++
 assets/addons/python/molGenerator/bin/reactor | 62 +++++++++++++++++++
 3 files changed, 101 insertions(+)
 create mode 100644 assets/addons/python/molGenerator/bin/backup
 create mode 100644 assets/addons/python/molGenerator/bin/filter
 create mode 100644 assets/addons/python/molGenerator/bin/reactor

diff --git a/assets/addons/python/molGenerator/bin/backup b/assets/addons/python/molGenerator/bin/backup
new file mode 100644
index 0000000..acf788c
--- /dev/null
+++ b/assets/addons/python/molGenerator/bin/backup
@@ -0,0 +1,2 @@
+current_time=$(date +"%Y-%m-%d_%H:%M:%S")
+zip -r "../backup/molDBb_${current_time}.zip" ../database/
\ No newline at end of file
diff --git a/assets/addons/python/molGenerator/bin/filter b/assets/addons/python/molGenerator/bin/filter
new file mode 100644
index 0000000..e7c9eca
--- /dev/null
+++ b/assets/addons/python/molGenerator/bin/filter
@@ -0,0 +1,37 @@
+def filtrar_moleculas(entrada, saida, limite_inferior, limite_superior=None):
+    with open(entrada, 'r') as arquivo_entrada, open(saida, 'w') as arquivo_saida:
+        linha_smile = ""
+        linha_energia = ""
+        escrever_molecula = False
+        
+        for linha in arquivo_entrada:
+            if linha.startswith("Smile="):
+                linha_smile = linha
+            elif linha.startswith("Energy="):
+                linha_energia = linha
+                energia = float(linha_energia.split("=")[1].strip().split(" ")[0])
+                
+                if limite_superior is not None:
+                    if limite_inferior <= energia <= limite_superior:
+                        escrever_molecula = True
+                    else:
+                        escrever_molecula = False
+                else:
+                    if energia >= limite_inferior:
+                        escrever_molecula = True
+                    else:
+                        escrever_molecula = False
+                        
+            if escrever_molecula:
+                arquivo_saida.write(linha_smile)
+                arquivo_saida.write(linha_energia)
+                arquivo_saida.write("\n")
+            
+# Filtrar moléculas com energia acima de 200 eV
+filtrar_moleculas('../database/reactor/mol.db', '../database/high-energy/200eV.db', 200)
+
+# Filtrar moléculas com energia entre 100 e 200 eV
+filtrar_moleculas('../database/reactor/mol.db', '../database/high-energy/100eV.db', 100, 200)
+
+# Filtrar moléculas com energia abaixo de 100 eV
+filtrar_moleculas('../database/reactor/mol.db', '../database/low-energy/100eV.db', 0, 100)
diff --git a/assets/addons/python/molGenerator/bin/reactor b/assets/addons/python/molGenerator/bin/reactor
new file mode 100644
index 0000000..2ed5b44
--- /dev/null
+++ b/assets/addons/python/molGenerator/bin/reactor
@@ -0,0 +1,62 @@
+import random
+import subprocess
+
+# Comando shell a ser executado
+shell_script = "sh backup"
+
+# Executar o script shell
+subprocess.call(shell_script, shell=True)
+
+tabela_periodica = {
+    'H': {'energia': 4.5},
+    'C': {'energia': 7.5},
+    'N': {'energia': 10.0},
+    'O': {'energia': 12.0},
+    'F': {'energia': 15.0},
+    'P': {'energia': 18.0},
+    'S': {'energia': 20.0},
+    'Cl': {'energia': 22.0}
+}
+
+def calcular_energia_molecula(molecula):
+    energia_total = 0
+    for elemento, quantidade in molecula.items():
+        energia_atomo = tabela_periodica[elemento]['energia']
+        energia_total += energia_atomo * quantidade
+    return energia_total
+
+def gerar_molecula():
+    molecula = {}
+    simbolos_atomos = ['H', 'C', 'N', 'O', 'F', 'P', 'S', 'Cl']
+    comprimento_molecula = random.randint(5, 15)
+    
+    for _ in range(comprimento_molecula):
+        simbolo = random.choices(simbolos_atomos, weights=[0.2, 0.3, 0.1, 0.1, 0.05, 0.05, 0.05, 0.1])[0]
+        if simbolo in molecula:
+            molecula[simbolo] += 1
+        else:
+            molecula[simbolo] = 1
+    
+    return molecula
+
+# Obter a quantidade de vezes que o loop será executado
+quantidade_loop = int(input("Digite a quantidade de vezes que o loop será executado: "))
+
+# Realizar o loop
+for _ in range(quantidade_loop):
+    # Gerar a molécula
+    molecula_gerada = gerar_molecula()
+    
+    # Calcular a energia da molécula
+    energia_molecula = calcular_energia_molecula(molecula_gerada)
+    
+    # Salvar no arquivo mol.db
+    with open('../database/reactor/mol.db', 'a') as arquivo:
+        arquivo.write("Smile=")
+        for elemento, quantidade in molecula_gerada.items():
+            arquivo.write(elemento + str(quantidade))
+        arquivo.write("\n")
+        arquivo.write("Energy=" + str(energia_molecula) + " eV\n")
+        arquivo.write("\n")
+
+#    print(f"Molécula gerada: {molecula_gerada} - Energia: {energia_molecula} eV")