1 |
< |
/* |
1 |
> |
/* |
2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
|
* |
4 |
|
* The University of Notre Dame grants you ("Licensee") a |
38 |
|
* University of Notre Dame has been advised of the possibility of |
39 |
|
* such damages. |
40 |
|
*/ |
41 |
< |
|
41 |
> |
|
42 |
|
#include "io/StickyAtomTypesSectionParser.hpp" |
43 |
|
#include "types/AtomType.hpp" |
44 |
|
#include "types/DirectionalAtomType.hpp" |
45 |
|
#include "UseTheForce/ForceField.hpp" |
46 |
< |
|
46 |
> |
#include "utils/simError.h" |
47 |
|
namespace oopse { |
48 |
< |
|
49 |
< |
StickyAtomTypesSectionParser::StickyAtomTypesSectionParser() { |
48 |
> |
|
49 |
> |
StickyAtomTypesSectionParser::StickyAtomTypesSectionParser() { |
50 |
|
setSectionName("StickyAtomTypes"); |
51 |
< |
} |
52 |
< |
|
53 |
< |
void StickyAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
51 |
> |
} |
52 |
> |
|
53 |
> |
void StickyAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ |
54 |
|
StringTokenizer tokenizer(line); |
55 |
|
int nTokens = tokenizer.countTokens(); |
56 |
< |
|
56 |
> |
|
57 |
|
//in AtomTypeSection, a line at least contains 8 tokens |
58 |
|
//atomTypeName and 7 different sticky parameters |
59 |
|
if (nTokens < 8) { |
60 |
< |
|
60 |
> |
sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
61 |
> |
lineNo); |
62 |
> |
painCave.isFatal = 1; |
63 |
> |
simError(); |
64 |
|
} else { |
65 |
< |
|
66 |
< |
std::string atomTypeName = tokenizer.nextToken(); |
67 |
< |
AtomType* atomType = ff.getAtomType(atomTypeName); |
68 |
< |
|
69 |
< |
if (atomType != NULL) { |
70 |
< |
DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
71 |
< |
|
72 |
< |
if (dAtomType != NULL) { |
73 |
< |
StickyParam sticky; |
74 |
< |
sticky.w0 = tokenizer.nextTokenAsDouble(); |
75 |
< |
sticky.v0 = tokenizer.nextTokenAsDouble(); |
76 |
< |
sticky.v0p = tokenizer.nextTokenAsDouble(); |
77 |
< |
sticky.rl = tokenizer.nextTokenAsDouble(); |
78 |
< |
sticky.ru = tokenizer.nextTokenAsDouble(); |
79 |
< |
sticky.rlp = tokenizer.nextTokenAsDouble(); |
80 |
< |
sticky.rup = tokenizer.nextTokenAsDouble(); |
81 |
< |
|
82 |
< |
dAtomType->addProperty(new StickyParamGenericData("Sticky", sticky)); |
83 |
< |
dAtomType->setSticky(); |
81 |
< |
} else { |
82 |
< |
std::cerr << "StickyAtomTypesSectionParser Warning:" << std::endl; |
83 |
< |
} |
65 |
> |
|
66 |
> |
std::string atomTypeName = tokenizer.nextToken(); |
67 |
> |
AtomType* atomType = ff.getAtomType(atomTypeName); |
68 |
> |
|
69 |
> |
if (atomType != NULL) { |
70 |
> |
DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
71 |
> |
|
72 |
> |
if (dAtomType != NULL) { |
73 |
> |
StickyParam sticky; |
74 |
> |
sticky.w0 = tokenizer.nextTokenAsDouble(); |
75 |
> |
sticky.v0 = tokenizer.nextTokenAsDouble(); |
76 |
> |
sticky.v0p = tokenizer.nextTokenAsDouble(); |
77 |
> |
sticky.rl = tokenizer.nextTokenAsDouble(); |
78 |
> |
sticky.ru = tokenizer.nextTokenAsDouble(); |
79 |
> |
sticky.rlp = tokenizer.nextTokenAsDouble(); |
80 |
> |
sticky.rup = tokenizer.nextTokenAsDouble(); |
81 |
> |
|
82 |
> |
dAtomType->addProperty(new StickyParamGenericData("Sticky", sticky)); |
83 |
> |
dAtomType->setSticky(); |
84 |
|
} else { |
85 |
< |
std::cerr << "StickyAtomTypesSectionParser Error: Can not find matched AtomType " << atomTypeName << std::endl; |
85 |
> |
sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
86 |
> |
lineNo); |
87 |
> |
painCave.isFatal = 1; |
88 |
> |
simError(); |
89 |
> |
std::cerr << "StickyAtomTypesSectionParser Warning:" << std::endl; |
90 |
|
} |
91 |
< |
|
91 |
> |
} else { |
92 |
> |
sprintf(painCave.errMsg, "StickyAtomTypesSectionParser Error: Can not find matched AtomType %s\n", |
93 |
> |
atomTypeName.c_str()); |
94 |
> |
painCave.isFatal = 1; |
95 |
> |
simError(); |
96 |
> |
|
97 |
> |
} |
98 |
> |
|
99 |
|
} |
100 |
< |
|
101 |
< |
|
102 |
< |
} |
92 |
< |
|
100 |
> |
|
101 |
> |
} |
102 |
> |
|
103 |
|
} //end namespace oopse |
104 |
|
|
105 |
|
|