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Classes | Namespaces | Functions | Variables
chem.h File Reference

provide databases in chemistry More...

#include <cstring>
#include <string>
Include dependency graph for chem.h:
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Classes

struct  Elements::ElemInfo
 

Namespaces

namespace  Elements
 

Functions

int Elements::ELEMENTS_ZNUM (const std::string &label)
 
std::string Elements::ELEMENTS_NAME (const int &znumber)
 
template<typename T >
ElemInfo & Elements::GetElemInfo (T ask)
 

Variables

const int MAX_ELEMENTS_NUMBER = 119
 
const int MAX_ELEMENTS_NPERIOD = 8
 
const int N_PURE_ElEMENTS_IN_ROW [] = {0, 2, 10, 18, 36, 54, 86, 118}
 
const char *const ELEMENTS_LABEL []
 
const double ELEMENTS_MASS []
 
const double ELEMENTS_MASS_NOAVG []
 

Detailed Description

provide databases in chemistry

all utils are provided under the namespace chem.

Author
Xin He
Date
2024-04
Version
1.0
Copyright
GNU Lesser General Public License (LGPL) 
         Copyright (c) 2024 Xin He, Liu-Group
This software is a product of Xin's PhD research conducted by Professor Liu's Group at the College of Chemistry and Molecular Engineering, Peking University. All rights are reserved by Peking University. You should have received a copy of the GNU Lesser General Public License along with this software. If not, see https://www.gnu.org/licenses/lgpl-3.0.en.html
Warning
Do not include this file to any header. You'd better include it only in source files!
[logs]:
Date Description
2024-03-29 initial version.

Definition in file chem.h.

Variable Documentation

◆ ELEMENTS_LABEL

const char* const ELEMENTS_LABEL[]
Initial value:
= {
"NU" ,
"H" , "HE",
"LI","BE", "B" ,"C" ,"N" ,"O" ,"F" ,"NE",
"NA","MG", "AL","SI","P" ,"S" ,"CL","AR",
"K" ,"CA","SC","TI","V" ,"CR","MN","FE","CO","NI","CU","ZN","GA","GE","AS","SE","BR","KR",
"RB","SR","Y" ,"ZR","NB","MO","TC","RU","RH","PD","AG","CD","IN","SN","SB","TE","I" ,"XE",
"CS","BA",
"LA","CE","PR","ND","PM","SM","EU","GD","TB","DY","HO","ER","TM","YB",
"LU","HF","TA","W" ,"RE","OS","IR","PT","AU","HG","TL","PB","BI","PO","AT","RN",
"FR","RA",
"AC","TH","PA","U" ,"NP","PU","AM","CM","BK","CF","ES","FM","MD","NO",
"LR","RF","DB","SG","BH","HS","MT","DS","RG","CN","NH","FL","MC","LV","TS","Og"
}

Definition at line 40 of file chem.h.

Referenced by PROJECT_NS::Model_Interf_MNDO::calc_normalmode(), PROJECT_NS::Model_Interf_MNDO::calc_samp(), Elements::ELEMENTS_NAME(), and Elements::ELEMENTS_ZNUM().

◆ ELEMENTS_MASS

const double ELEMENTS_MASS[]
Initial value:
=
{
0.0, 1.007947, 4.0026022, 6.9412, 9.0121823,
10.8117, 12.01078, 14.00672, 15.99943, 18.99840325,
20.17976, 22.989769282, 24.30506, 26.98153868, 28.08553,
30.9737622, 32.0655, 35.4532, 39.9481, 39.09831,
40.0784, 44.9559126, 47.8671, 50.94151, 51.99616,
54.9380455, 55.8452, 58.9331955, 58.69342, 63.5463,
65.4094, 69.7231, 72.641, 74.921602, 78.963,
79.9041, 83.7982, 85.46783, 87.621, 88.905852,
91.2242, 92.906382, 95.942, 98.0, 101.072,
102.905502, 106.421, 107.86822, 112.4118, 114.8183,
118.7107, 121.7601, 127.603, 126.904473, 131.2936,
132.90545192, 137.3277, 138.905477, 140.1161, 140.907652,
144.2423, 145.0, 150.362, 151.9641, 157.253,
158.925352, 162.5001, 164.930322, 167.2593, 168.934212,
173.043, 174.9671, 178.492, 180.947882, 183.841,
186.2071, 190.233, 192.2173, 195.0849, 196.9665694,
200.592, 204.38332, 207.21, 208.980401, 210.0,
210.0, 220.0, 223.0, 226.0, 227.0,
232.038062, 231.035882, 238.028913, 237.0, 244.0,
243.0, 247.0, 247.0, 251.0, 252.0,
257.0, 258.0, 259.0, 262.0, 261.0,
262.0, 266.0, 264.0, 277.0, 268.0,
271.0, 272.0, 285.0, 284.0, 289.0,
288.0, 292.0, 291.0, 294.0
}

Definition at line 55 of file chem.h.

Referenced by Elements::GetElemInfo(), and PROJECT_NS::Model_Interf_MNDO::setInputDataSet_impl().

◆ ELEMENTS_MASS_NOAVG

const double ELEMENTS_MASS_NOAVG[]
Initial value:
=
{
0.0, 1.00782503207, 4.00260325415, 7.016004548, 9.012182201,
11.009305406, 12.0000000000, 14.00307400478, 15.99491461956, 18.998403224,
19.99244017542, 22.98976928087, 23.985041699, 26.981538627, 27.97692653246,
30.973761629, 31.972070999, 34.968852682, 39.96238312251, 38.963706679,
39.962590983, 44.955911909, 47.947946281, 50.943959507, 51.940507472,
54.938045141, 55.934937475, 58.933195048, 57.935342907, 62.929597474,
63.929142222, 68.925573587, 73.921177767, 74.921596478, 79.916521271,
78.918337087, 85.910610729, 84.911789737, 87.905612124, 88.905848295,
89.904704416, 92.906378058, 97.905408169, 98.906254747, 101.904349312,
102.905504292, 105.903485715, 106.90509682, 113.90335854, 114.903878484,
119.902194676, 120.903815686, 129.906224399, 126.904472681, 131.904153457,
132.905451932, 137.905247237, 138.906353267, 139.905438706, 140.907652769,
141.907723297, 144.912749023, 151.919732425, 152.921230339, 157.924103912,
158.925346757, 163.929174751, 164.93032207, 165.930293061, 168.93421325,
173.938862089, 174.940771819, 179.946549953, 180.947995763, 183.950931188,
186.955753109, 191.96148069, 192.96292643, 194.964791134, 196.966568662,
201.970643011, 204.974427541, 207.976652071, 208.980398734, 208.982430435,
210.987496271, 222.017577738, 222.01755173, 228.031070292, 227.027752127,
232.038055325, 231.03588399, 238.050788247, 237.048173444, 242.058742611,
243.06138108, 247.07035354, 247.07030708, 251.079586788, 252.082978512,
257.095104724, 258.098431319, 255.093241131, 260.105504, 263.112547,
255.107398, 259.114500, 262.122892, 263.128558, 265.136151,
281.162061, 272.153615, 283.171792, 283.176451, 285.183698,
287.191186, 292.199786, 291.206564, 293.214670
}

Definition at line 83 of file chem.h.

◆ MAX_ELEMENTS_NPERIOD

const int MAX_ELEMENTS_NPERIOD = 8

Definition at line 35 of file chem.h.

Referenced by Elements::GetElemInfo().

◆ MAX_ELEMENTS_NUMBER

const int MAX_ELEMENTS_NUMBER = 119

Definition at line 34 of file chem.h.

Referenced by Elements::ELEMENTS_NAME(), and Elements::ELEMENTS_ZNUM().

◆ N_PURE_ElEMENTS_IN_ROW

const int N_PURE_ElEMENTS_IN_ROW[] = {0, 2, 10, 18, 36, 54, 86, 118}

Definition at line 37 of file chem.h.

Referenced by Elements::GetElemInfo().