70 |
|
|
71 |
|
char readLine[1024]; |
72 |
|
|
73 |
< |
string fileName; |
74 |
< |
string shapeFileName; |
75 |
< |
string tempString; |
73 |
> |
std::stringfileName; |
74 |
> |
std::stringshapeFileName; |
75 |
> |
std::stringtempString; |
76 |
|
|
77 |
|
char *nameToken; |
78 |
|
char *delim = " ,;\t\n"; |
82 |
|
int nStrength = 0; |
83 |
|
int myATID; |
84 |
|
int isError; |
85 |
< |
string nameString; |
85 |
> |
std::stringnameString; |
86 |
|
AtomType* at; |
87 |
|
DirectionalAtomType* dat; |
88 |
|
ShapeAtomType* st; |
89 |
|
|
90 |
< |
map<string, AtomType*>::iterator iter; |
90 |
> |
std::map<string, AtomType*>::iterator iter; |
91 |
|
|
92 |
|
// vectors for shape transfer to fortran |
93 |
< |
vector<RealSphericalHarmonic*> tempSHVector; |
94 |
< |
vector<int> contactL; |
95 |
< |
vector<int> contactM; |
96 |
< |
vector<int> contactFunc; |
97 |
< |
vector<double> contactCoeff; |
98 |
< |
vector<int> rangeL; |
99 |
< |
vector<int> rangeM; |
100 |
< |
vector<int> rangeFunc; |
101 |
< |
vector<double> rangeCoeff; |
102 |
< |
vector<int> strengthL; |
103 |
< |
vector<int> strengthM; |
104 |
< |
vector<int> strengthFunc; |
105 |
< |
vector<double> strengthCoeff; |
93 |
> |
std::vector<RealSphericalHarmonic*> tempSHVector; |
94 |
> |
std::vector<int> contactL; |
95 |
> |
std::vector<int> contactM; |
96 |
> |
std::vector<int> contactFunc; |
97 |
> |
std::vector<double> contactCoeff; |
98 |
> |
std::vector<int> rangeL; |
99 |
> |
std::vector<int> rangeM; |
100 |
> |
std::vector<int> rangeFunc; |
101 |
> |
std::vector<double> rangeCoeff; |
102 |
> |
std::vector<int> strengthL; |
103 |
> |
std::vector<int> strengthM; |
104 |
> |
std::vector<int> strengthFunc; |
105 |
> |
std::vector<double> strengthCoeff; |
106 |
|
|
107 |
|
// generate the force file name |
108 |
|
fileName = "Shapes.frc"; |
177 |
|
atomTypeMap.insert(make_pair(nameString, st)); |
178 |
|
|
179 |
|
} else { |
180 |
< |
// atomType map already contained this string (i.e. it was |
180 |
> |
// atomType map already contained this std::string(i.e. it was |
181 |
|
// declared in a previous block, and we just need to add |
182 |
|
// the shape-specific information for this AtomType: |
183 |
|
|
291 |
|
void Shapes_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
292 |
|
|
293 |
|
int i,j,k; |
294 |
< |
map<string, AtomType*>::iterator iter; |
294 |
> |
std::map<string, AtomType*>::iterator iter; |
295 |
|
|
296 |
|
// initialize the atoms |
297 |
|
DirectionalAtom* dAtom; |
302 |
|
double ji[3]; |
303 |
|
double inertialMat[3][3]; |
304 |
|
Mat3x3d momInt; |
305 |
< |
string myTypeString; |
305 |
> |
std::stringmyTypeString; |
306 |
|
|
307 |
|
for( i=0; i<nAtoms; i++ ){ |
308 |
|
|
400 |
|
int nTokens; |
401 |
|
Mat3x3d momInert; |
402 |
|
RealSphericalHarmonic* rsh; |
403 |
< |
vector<RealSphericalHarmonic*> functionVector; |
403 |
> |
std::vector<RealSphericalHarmonic*> functionVector; |
404 |
|
ifstrstream shapeFile; |
405 |
< |
string tempString; |
405 |
> |
std::stringtempString; |
406 |
|
|
407 |
|
shapeFile.open( shapeFileName.c_str() ); |
408 |
|
|