1 |
tim |
1770 |
/* |
2 |
|
|
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
3 |
|
|
* |
4 |
|
|
* Contact: oopse@oopse.org |
5 |
|
|
* |
6 |
|
|
* This program is free software; you can redistribute it and/or |
7 |
|
|
* modify it under the terms of the GNU Lesser General Public License |
8 |
|
|
* as published by the Free Software Foundation; either version 2.1 |
9 |
|
|
* of the License, or (at your option) any later version. |
10 |
|
|
* All we ask is that proper credit is given for our work, which includes |
11 |
|
|
* - but is not limited to - adding the above copyright notice to the beginning |
12 |
|
|
* of your source code files, and to any copyright notice that you may distribute |
13 |
|
|
* with programs based on this work. |
14 |
|
|
* |
15 |
|
|
* This program is distributed in the hope that it will be useful, |
16 |
|
|
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
17 |
|
|
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
18 |
|
|
* GNU Lesser General Public License for more details. |
19 |
|
|
* |
20 |
|
|
* You should have received a copy of the GNU Lesser General Public License |
21 |
|
|
* along with this program; if not, write to the Free Software |
22 |
|
|
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
23 |
|
|
* |
24 |
|
|
*/ |
25 |
|
|
|
26 |
|
|
#include "io/ElectrostaticAtomTypesSectionParser.hpp" |
27 |
|
|
|
28 |
tim |
1784 |
#include "types/AtomType.hpp" |
29 |
|
|
#include "types/DirectionalAtomType.hpp" |
30 |
tim |
1790 |
#include "UseTheForce/ForceField.hpp" |
31 |
tim |
1784 |
|
32 |
tim |
1770 |
namespace oopse { |
33 |
|
|
|
34 |
|
|
ElectrostaticAtomTypesSectionParser::ElectrostaticAtomTypesSectionParser() { |
35 |
|
|
setSectionName("ElectrostaticAtomTypes"); |
36 |
|
|
} |
37 |
|
|
|
38 |
|
|
void ElectrostaticAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
39 |
|
|
StringTokenizer tokenizer(line); |
40 |
|
|
int nTokens = tokenizer.countTokens(); |
41 |
|
|
|
42 |
|
|
//in AtomTypeSection, a line at least contains 2 tokens |
43 |
|
|
//atomTypeName and biggest rank |
44 |
|
|
//for the time being, we only support up to quadrupole |
45 |
tim |
1775 |
// "name" must match the name in the AtomTypes section |
46 |
|
|
// charge is given in units of electrons (1.61 x 10^-19 C) |
47 |
|
|
// Directionality for dipoles and quadrupoles must be given because the body-fixed |
48 |
|
|
// reference frame for directional atoms is determined by the *mass* distribution and |
49 |
|
|
// not by the charge distribution. |
50 |
|
|
// Dipoles are given in units of Debye |
51 |
|
|
// Quadrupoles are given in units of |
52 |
|
|
// name 0 charge |
53 |
|
|
// name 1 charge |u| [theta phi psi] |
54 |
|
|
// name 2 charge |u| Qxx Qyy Qzz [theta phi psi] |
55 |
tim |
1770 |
|
56 |
|
|
if (nTokens < 2) { |
57 |
|
|
std::cerr << "ElectrostaticAtomTypesSectionParser Error: Not enought Tokens at line " << lineNo << std::endl; |
58 |
|
|
} else { |
59 |
|
|
|
60 |
|
|
std::string atomTypeName = tokenizer.nextToken(); |
61 |
|
|
int biggestRank = tokenizer.nextTokenAsInt(); |
62 |
|
|
nTokens -= 2; |
63 |
|
|
|
64 |
|
|
if (nTokens < requiredTokens(biggestRank)) { |
65 |
|
|
|
66 |
|
|
} |
67 |
|
|
|
68 |
tim |
1790 |
AtomType* atomType = ff.getAtomType(atomTypeName); |
69 |
tim |
1770 |
|
70 |
|
|
if (atomType != NULL) { |
71 |
|
|
//parse charge |
72 |
|
|
double charge = tokenizer.nextTokenAsDouble(); |
73 |
tim |
1790 |
atomType->addProperty(new DoubleGenericData("Charge", charge)); |
74 |
tim |
1770 |
atomType->setCharge(); |
75 |
|
|
|
76 |
|
|
//parse dipole |
77 |
|
|
DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
78 |
|
|
if (dAtomType != NULL) { |
79 |
tim |
1790 |
double dipole = tokenizer.nextTokenAsDouble(); |
80 |
tim |
1770 |
dAtomType->addProperty(new DoubleGenericData("Dipole", dipole)); |
81 |
|
|
dAtomType->setDipole(); |
82 |
|
|
} else { |
83 |
|
|
std::cerr << "ElectrostaticAtomTypesSectionParser Warning:" << std::endl; |
84 |
|
|
} |
85 |
|
|
|
86 |
|
|
//parse quadrupole |
87 |
|
|
//QuadrupoleParam quadParam; |
88 |
|
|
//double quadParam.Qxx = tokenizer.nextTokenAsDouble(); |
89 |
|
|
//double quadParam.Qyy = tokenizer.nextTokenAsDouble(); |
90 |
|
|
//double quadParam.Qzz = tokenizer.nextTokenAsDouble(); |
91 |
|
|
//dAtomType->setQuadrupole() |
92 |
|
|
//dAtomType->addProperty(new QuadrupoleParamGenericData("Quadrupole", quadParam)); |
93 |
|
|
|
94 |
|
|
} else { |
95 |
|
|
std::cerr << "ElectrostaticAtomTypesSectionParser Error: Can not find matched AtomType " << atomTypeName |
96 |
|
|
<< "at line " << lineNo << std::endl; |
97 |
|
|
} |
98 |
|
|
|
99 |
|
|
} |
100 |
|
|
|
101 |
|
|
|
102 |
|
|
} |
103 |
|
|
|
104 |
|
|
} //end namespace oopse |
105 |
|
|
|
106 |
|
|
|
107 |
|
|
|