一、单组数据计算

melts.ofm-research.org 这个网站提供了在线计算，按照提示及要求输入数据即可。可实现单组数据的计算。缺点也很明显，就是手动输入总让人感觉不舒服。

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二、多组数据批量计算

2.1 数据准备

按如下格式整理所需数据为EXCEL文件：

image.png

表格说明：

1.表头为各组分标识，分别以a/b/c开头，a为橄榄石组分，b为尖晶石组分，c为斜方辉石组分。。
2.第一列为数据点编号。

2.2 实现过程（该代码包含Fe-Ti oxide geothermobarometer (钛铁氧化物温度计) 批量计算温度和氧逸度）

# -*- coding: utf-8 -*-
"""
Copyright (C) 2021, Inc. All Rights Reserved 
@Time    :2021/9/23 23:18
@Wechart :Pandas120
@Email   :137243562@qq.com
@File    :feti_geothermal.py
@Version :1.1
"""
import requests as rq
from lxml import etree
import pandas as pd
import easygui,time

###定义一个函数，并返回Fe-Ti oxide geothermobarometer计算结果
def getresultfeti(data):
    SiO2sp = data["aSiO2"]
    SiO2rh = data["bSiO2"]
    TiO2sp = data["aTiO2"]
    TiO2rh = data["bTiO2"]
    Al2O3sp = data["aAl2O3"]
    Al2O3rh = data["bAl2O3"]
    Fe2O3sp = data["aFe2O3"]
    Fe2O3rh = data["bFe2O3"]
    V2O3sp = data["aV2O3"]
    V2O3rh = data["bV2O3"]
    Cr2O3sp = data["aCr2O3"]
    Cr2O3rh = data["bCr2O3"]
    FeOsp = data["aFeO"]
    FeOrh = data["bFeO"]
    MnOsp = data["aMnO"]
    MnOrh = data["bMnO"]
    MgOsp = data["aMgO"]
    MgOrh = data["bMgO"]
    CaOsp = data["aCaO"]
    CaOrh = data["bCaO"]
    ZnOsp = data["aZnO"]
    ZnOrh = data["bZnO"]
    NiOsp = data["aNiO"]
    NiOrh = data["bNiO"]
    url = f"http://melts.ofm-research.org/CORBA_CTserver/OxideGeothrm/OxideGeothrmResult.php?SiO2sp={SiO2sp}&SiO2rh={SiO2rh}&TiO2sp={TiO2sp}&TiO2rh={TiO2rh}&Al2O3sp={Al2O3sp}&Al2O3rh={Al2O3rh}&Fe2O3sp={Fe2O3sp}&Fe2O3rh={Fe2O3rh}&V2O3sp={V2O3sp}&V2O3rh={V2O3rh}&Cr2O3sp={Cr2O3sp}&Cr2O3rh={Cr2O3rh}&FeOsp={FeOsp}&FeOrh={FeOrh}&MnOsp={MnOsp}&MnOrh={MnOrh}&MgOsp={MgOsp}&MgOrh={MgOrh}&CaOsp={CaOsp}&CaOrh={CaOrh}&ZnOsp={ZnOsp}&ZnOrh={ZnOrh}&NiOsp={NiOsp}&NiOrh={NiOrh}&Submit1=Calculate+T+and+fO2"
    while True:
        res = rq.get(url)
        if res.status_code == 200:
            html = etree.HTML(res.text)
            tfeti = float(html.xpath("/html/body/div/div/div/table[2]/tr[1]/td[2]/div/text()")[0])
            log10f02 = float(html.xpath("/html/body/div/div/div/table[2]/tr[2]/td[2]/div/text()")[0])
            tfemg = float(html.xpath("/html/body/div/div/div/table[2]/tr[3]/td[2]/div/text()")[0])
            ati02 = float(html.xpath("/html/body/div/div/div/table[2]/tr[4]/td[2]/div/text()")[0])
            return tfeti, log10f02, tfemg, ati02

        else:
            print("连接失败！正在重试！！")

###定义一个函数，并返回 olivine, spinel and orthopyroxene 橄榄石、尖晶石、斜方辉石 计算结果
def getresultolv_spn_opx(data):
    sio21 = data["aSiO2"]
    tio21 = data["aTiO2"]
    al2o31 = data["aAl2O3"]
    fe2o31 = data["aFe2O3"]
    cr2o31 = data["aCr2O3"]
    feo1 = data["aFeO"]
    mno1 = data["aMnO"]
    mgo1 = data["aMgO"]
    nio1 = data["aNiO"]
    coo1 = data["aCoO"]
    cao1 = data["aCaO"]
    na2o1 = data["aNa2O"]
    sio22 = data["bSiO2"]
    tio22 = data["bTiO2"]
    al2o32 = data["bAl2O3"]
    fe2o32 = data["bFe2O3"]
    cr2o32 = data["bCr2O3"]
    feo2 = data["bFeO"]
    mno2 = data["bMnO"]
    mgo2 = data["bMgO"]
    nio2 = data["bNiO"]
    coo2 = data["bCoO"]
    cao2 = data["bCaO"]
    na2o2 = data["bNa2O"]
    sio23 = data["cSiO2"]
    tio23 = data["cTiO2"]
    al2o33 = data["cAl2O3"]
    fe2o33 = data["cFe2O3"]
    cr2o33 = data["cCr2O3"]
    feo3 = data["cFeO"]
    mno3 = data["cMnO"]
    mgo3 = data["cMgO"]
    nio3 = data["cNiO"]
    coo3 = data["cCoO"]
    cao3 = data["cCaO"]
    na2o3 = data["cNa2O"]
    url = f"http://melts.ofm-research.org/CORBA_CTserver/Olv_Spn_Opx/Olv_Spn_Opx_stub.php?t=0.0&p=0.0001" \
          f"&sio21={sio21}&tio21={tio21}4&al2o31={al2o31}8&fe2o31={fe2o31}&cr2o31={cr2o31}&feo1={feo1}&mno1={mno1}&mgo1={mgo1}&nio1={nio1}&coo1={coo1}&cao1={cao1}&na2o1={na2o1}" \
          f"&sio22={sio22}&tio22={tio22}&al2o32={al2o32}&fe2o32={fe2o32}&cr2o32={cr2o32}&feo2={feo2}&mno2={mno2}&mgo2={mgo2}&nio2={nio2}&coo2={coo2}&cao2={cao2}&na2o2={na2o2}" \
          f"&sio23={sio23}&tio23={tio23}&al2o33={al2o33}&fe2o33={fe2o33}&cr2o33={cr2o33}&feo3={feo3}&mno3={mno3}&mgo3={mgo3}&nio3={nio3}&coo3={coo3}&cao3={cao3}&na2o3={na2o3}&keepOpxFe2O3=no"
    while True:
        res = rq.get(url)
        if res.status_code == 200:
            return res.text.replace(" ","").split(",")
        else:
            print("连接失败！正在重试！！")

###主函数入口
if __name__ == "__main__":
    file = easygui.fileopenbox(filetypes=["*.xls", "*.xlsx"], default="*.xlsx")
    data = pd.read_excel(file, sheet_name=0)
    while True:
        print("Choose a option to calculate:")
        print("1.calculate the Fe-Ti Oxide.")
        print("2.calculate the Olv_Spn_Opx.")
        chose = input("Please input the 1 or 2:")
        if chose == "1":
            tfetilist = []
            log10f02list = []
            tfemglist = []
            ati02list = []
            for i in range(data.shape[0]):
                tfeti, log10f02, tfemg, ati02=getresultfeti(data.loc[i, :])
                tfetilist.append(tfeti)
                log10f02list.append(log10f02)
                tfemglist.append(tfemg)
                ati02list.append(ati02)
            data["tfeti"] = tfetilist
            data["log10f02"] = log10f02list
            data["tfemg"] = tfemglist
            data["ati02"] = ati02list
            data.to_excel("result_Fe_Ti_Oxide.xlsx",sheet_name="res",index=False)
            print("Finished!! The result has been saved to result_Fe_Ti_Oxide.xlsx !")
            time.sleep(3)
            break
        elif chose=="2":
            tlist = []
            log10f02list = []
            for i in range(data.shape[0]):
                t, log10f02=getresultolv_spn_opx(data.loc[i, :])
                tlist.append(float(t))
                log10f02list.append(float(log10f02))
            data["t"] = tlist
            data["log10f02"] = log10f02list
            data.to_excel("result_olv_spn_opx.xlsx",sheet_name="res",index=False)
            print("Finished!! The result has been saved to result_olv_spn_opx.xlsx !")
            time.sleep(3)
            break
        else:
            print("Input error,please reinput!!")