40 |
|
*/ |
41 |
|
|
42 |
|
#include "UseTheForce/ForceField.hpp" |
43 |
– |
#include "io/basic_ifstrstream.hpp" |
43 |
|
#include "io/ShapeAtomTypesSectionParser.hpp" |
44 |
|
#include "math/RealSphericalHarmonic.hpp" |
45 |
|
#include "math/SquareMatrix3.hpp" |
51 |
|
|
52 |
|
namespace oopse { |
53 |
|
|
54 |
< |
ShapeAtomTypesSectionParser::ShapesAtomTypesSectionParser() { |
55 |
< |
setSectionName("ShapesAtomTypes"); |
54 |
> |
ShapeAtomTypesSectionParser::ShapeAtomTypesSectionParser() { |
55 |
> |
setSectionName("ShapeAtomTypes"); |
56 |
|
} |
57 |
|
|
58 |
|
void ShapeAtomTypesSectionParser::parseLine(ForceField& ff, |
59 |
|
const std::string& line, |
60 |
|
int lineNo){ |
61 |
|
StringTokenizer tokenizer(line); |
62 |
< |
|
62 |
> |
|
63 |
|
if (tokenizer.countTokens() >= 2) { |
64 |
|
std::string shapeTypeName = tokenizer.nextToken(); |
65 |
|
std::string shapeFile = tokenizer.nextToken(); |
66 |
< |
|
66 |
> |
|
67 |
|
AtomType* atomType = ff.getAtomType(shapeTypeName); |
68 |
< |
|
69 |
< |
if (atomType != NULL){ |
70 |
< |
DirectionalAtomType* dAtomType = |
71 |
< |
dynamic_cast<DirectionalAtomType*>(atomType); |
72 |
< |
|
73 |
< |
if (dAtomType != NULL) { |
74 |
< |
ShapeAtomType* sAtomType = dynamic_cast<ShapeAtomType*>(dAtomType); |
75 |
< |
|
76 |
< |
sAtomType->setShape(); |
77 |
< |
parseShapesFile(ff, shapeFile, sAtomType); |
78 |
< |
} else { |
79 |
< |
sprintf(painCave.errMsg, |
81 |
< |
"ShapesAtomTypesSectionParser Error: " |
82 |
< |
"Can't find ShapeAtomType [%s]\n", |
83 |
< |
atomTypeName.c_str()); |
68 |
> |
ShapeAtomType* sAtomType; |
69 |
> |
if (atomType == NULL){ |
70 |
> |
sAtomType = new ShapeAtomType(); |
71 |
> |
int ident = ff.getNAtomType() + 1; |
72 |
> |
sAtomType->setIdent(ident); |
73 |
> |
sAtomType->setName(shapeTypeName); |
74 |
> |
ff.addAtomType(shapeTypeName, sAtomType); |
75 |
> |
} else { |
76 |
> |
sAtomType = dynamic_cast<ShapeAtomType*>(atomType); |
77 |
> |
if (sAtomType == NULL) { |
78 |
> |
sprintf(painCave.errMsg, |
79 |
> |
"ShapeAtomTypesSectionParser:: Can't cast to ShapeAtomType"); |
80 |
|
painCave.severity = OOPSE_ERROR; |
81 |
|
painCave.isFatal = 1; |
82 |
< |
simError(); |
82 |
> |
simError(); |
83 |
|
} |
88 |
– |
} else { |
89 |
– |
sprintf(painCave.errMsg, |
90 |
– |
"ShapesAtomTypesSectionParser Error: " |
91 |
– |
"Can't find ShapeAtomType [%s]\n", |
92 |
– |
atomTypeName.c_str()); |
93 |
– |
painCave.severity = OOPSE_ERROR; |
94 |
– |
painCave.isFatal = 1; |
95 |
– |
simError(); |
84 |
|
} |
85 |
+ |
|
86 |
+ |
sAtomType->setShape(); |
87 |
+ |
parseShapeFile(ff, shapeFile, sAtomType); |
88 |
+ |
|
89 |
|
} else { |
90 |
|
sprintf(painCave.errMsg, |
91 |
|
"ShapesAtomTypesSectionParser Error: " |
98 |
|
} |
99 |
|
|
100 |
|
void ShapeAtomTypesSectionParser::parseShapeFile(ForceField& ff, |
101 |
< |
string shapeFileName, |
101 |
> |
std::string& shapeFileName, |
102 |
|
ShapeAtomType* st) { |
103 |
|
|
112 |
– |
ifstrstream* shapeStream = ff.openForceFieldFile(shapeFileName); |
104 |
|
const int bufferSize = 65535; |
105 |
|
char buffer[bufferSize]; |
106 |
< |
char *token; |
106 |
> |
std::string token; |
107 |
|
std::string line; |
108 |
|
int junk; |
109 |
|
Mat3x3d momInert; |
110 |
|
RealSphericalHarmonic* rsh; |
111 |
|
std::vector<RealSphericalHarmonic*> functionVector; |
112 |
+ |
ifstrstream shapeStream; |
113 |
+ |
std::string tempString; |
114 |
+ |
std::string ffPath; |
115 |
+ |
char* tempPath; |
116 |
|
|
117 |
+ |
tempPath = getenv("FORCE_PARAM_PATH"); |
118 |
+ |
|
119 |
+ |
if (tempPath == NULL) { |
120 |
+ |
//convert a macro from compiler to a string in c++ |
121 |
+ |
STR_DEFINE(ffPath, FRC_PATH ); |
122 |
+ |
} else { |
123 |
+ |
ffPath = tempPath; |
124 |
+ |
} |
125 |
+ |
|
126 |
+ |
shapeStream.open( shapeFileName.c_str() ); |
127 |
+ |
|
128 |
+ |
if( shapeStream == NULL ){ |
129 |
+ |
|
130 |
+ |
tempString = ffPath; |
131 |
+ |
tempString += "/"; |
132 |
+ |
tempString += shapeFileName; |
133 |
+ |
shapeFileName = tempString; |
134 |
+ |
|
135 |
+ |
shapeStream.open( shapeFileName.c_str() ); |
136 |
+ |
|
137 |
+ |
if( shapeStream == NULL ){ |
138 |
+ |
|
139 |
+ |
sprintf( painCave.errMsg, |
140 |
+ |
"Error opening the shape file:\n" |
141 |
+ |
"\t%s\n" |
142 |
+ |
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
143 |
+ |
"variable?\n", |
144 |
+ |
shapeFileName.c_str() ); |
145 |
+ |
painCave.severity = OOPSE_ERROR; |
146 |
+ |
painCave.isFatal = 1; |
147 |
+ |
simError(); |
148 |
+ |
} |
149 |
+ |
} |
150 |
+ |
|
151 |
+ |
|
152 |
|
// first parse the info. in the ShapeInfo section |
153 |
|
findBegin( shapeStream, "ShapeInfo"); |
154 |
< |
shapeStream->getline(buffer, bufferSize); |
154 |
> |
shapeStream.getline(buffer, bufferSize); |
155 |
|
|
156 |
|
// loop over the interior of the ShapeInfo section |
157 |
|
while( !shapeStream.eof() ) { |
174 |
|
junk = tokenInfo.nextTokenAsInt(); |
175 |
|
st->setMass( tokenInfo.nextTokenAsDouble() ); |
176 |
|
momInert(0,0) = tokenInfo.nextTokenAsDouble(); |
177 |
< |
momInert(1,1) = tokenInfo.nextTokenAsDouble() |
178 |
< |
momInert(2,2) = tokenInfo.nextTokenAsDouble() |
177 |
> |
momInert(1,1) = tokenInfo.nextTokenAsDouble(); |
178 |
> |
momInert(2,2) = tokenInfo.nextTokenAsDouble(); |
179 |
|
st->setI(momInert); |
180 |
|
} |
181 |
|
} |
182 |
|
} |
183 |
< |
shapeStream->getline(buffer, bufferSize); |
183 |
> |
shapeStream.getline(buffer, bufferSize); |
184 |
|
} |
185 |
|
|
186 |
|
// now grab the contact functions |
187 |
|
findBegin(shapeStream, "ContactFunctions"); |
188 |
|
functionVector.clear(); |
189 |
|
|
190 |
< |
shapeStream->getline(buffer, bufferSize); |
190 |
> |
shapeStream.getline(buffer, bufferSize); |
191 |
|
while( !shapeStream.eof() ) { |
192 |
|
// toss comment lines |
193 |
|
if( buffer[0] != '!' && buffer[0] != '#' ){ |
209 |
|
rsh = new RealSphericalHarmonic(); |
210 |
|
rsh->setL( tokenInfo1.nextTokenAsInt() ); |
211 |
|
rsh->setM( tokenInfo1.nextTokenAsInt() ); |
212 |
< |
token = tokenInfo1.nextTokenAsChar(); |
213 |
< |
if (!strcasecmp("sin",token)) |
212 |
> |
token = tokenInfo1.nextToken(); |
213 |
> |
transform(token.begin(), token.end(), token.begin(), tolower); |
214 |
> |
if (token == "sin") |
215 |
|
rsh->makeSinFunction(); |
216 |
|
else |
217 |
|
rsh->makeCosFunction(); |
231 |
|
findBegin(shapeStream, "RangeFunctions"); |
232 |
|
functionVector.clear(); |
233 |
|
|
234 |
< |
shapeStream->getline(buffer, bufferSize); |
234 |
> |
shapeStream.getline(buffer, bufferSize); |
235 |
|
while( !shapeStream.eof() ) { |
236 |
|
// toss comment lines |
237 |
|
if( buffer[0] != '!' && buffer[0] != '#' ){ |
253 |
|
rsh = new RealSphericalHarmonic(); |
254 |
|
rsh->setL( tokenInfo2.nextTokenAsInt() ); |
255 |
|
rsh->setM( tokenInfo2.nextTokenAsInt() ); |
256 |
< |
token = tokenInfo2.nextTokenAsChar(); |
257 |
< |
if (!strcasecmp("sin",token)) |
256 |
> |
token = tokenInfo2.nextToken(); |
257 |
> |
transform(token.begin(), token.end(), token.begin(), tolower); |
258 |
> |
if (token == "sin") |
259 |
|
rsh->makeSinFunction(); |
260 |
|
else |
261 |
|
rsh->makeCosFunction(); |
275 |
|
findBegin(shapeStream, "StrengthFunctions"); |
276 |
|
functionVector.clear(); |
277 |
|
|
278 |
< |
shapeStream->getline(buffer, bufferSize); |
278 |
> |
shapeStream.getline(buffer, bufferSize); |
279 |
|
while( !shapeStream.eof() ) { |
280 |
|
// toss comment lines |
281 |
|
if( buffer[0] != '!' && buffer[0] != '#' ){ |
297 |
|
rsh = new RealSphericalHarmonic(); |
298 |
|
rsh->setL( tokenInfo3.nextTokenAsInt() ); |
299 |
|
rsh->setM( tokenInfo3.nextTokenAsInt() ); |
300 |
< |
token = tokenInfo3.nextTokenAsChar(); |
301 |
< |
if (!strcasecmp("sin",token)) |
300 |
> |
token = tokenInfo3.nextToken(); |
301 |
> |
transform(token.begin(), token.end(), token.begin(), tolower); |
302 |
> |
if (token == "sin") |
303 |
|
rsh->makeSinFunction(); |
304 |
|
else |
305 |
|
rsh->makeCosFunction(); |
315 |
|
// pass strength functions to ShapeType |
316 |
|
st->setStrengthFuncs(functionVector); |
317 |
|
|
318 |
< |
delete shapeStream; |
318 |
> |
// delete shapeStream; |
319 |
|
} |
320 |
|
} //end namespace oopse |
321 |
|
|