| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 40 |
|
*/ |
| 41 |
|
|
| 42 |
|
#ifndef VISITORS_ATOMNAMEVISITOR_HPP |
| 48 |
|
#include "visitors/AtomVisitor.hpp" |
| 49 |
|
#include "primitives/DirectionalAtom.hpp" |
| 50 |
|
#include "primitives/RigidBody.hpp" |
| 51 |
+ |
#include "brains/ForceField.hpp" |
| 52 |
|
|
| 53 |
|
namespace OpenMD { |
| 54 |
< |
|
| 55 |
< |
|
| 56 |
< |
class AtomNameVisitor : public BaseVisitor { |
| 57 |
< |
public: |
| 58 |
< |
AtomNameVisitor(SimInfo* info); |
| 59 |
< |
AtomNameVisitor(SimInfo* info, const std::string& atomTypeFile); |
| 59 |
< |
|
| 54 |
> |
|
| 55 |
> |
|
| 56 |
> |
class AtomNameVisitor : public BaseVisitor { |
| 57 |
> |
public: |
| 58 |
> |
AtomNameVisitor(SimInfo* info); |
| 59 |
> |
|
| 60 |
|
virtual void visit(Atom* atom) {visitAtom(atom);} |
| 61 |
< |
virtual void visit(DirectionalAtom* datom) {visitAtom(static_cast<Atom*>(datom));} |
| 62 |
< |
|
| 63 |
< |
virtual void visit(RigidBody* rb); |
| 64 |
< |
|
| 65 |
< |
virtual const std::string toString(); |
| 66 |
< |
private: |
| 67 |
< |
void visitAtom(Atom* atom); |
| 68 |
< |
void readAtomTypes(std::istream& is); |
| 69 |
< |
std::string getBaseAtomTypeName(const std::string& atomTypeName); |
| 70 |
< |
|
| 71 |
< |
typedef std::map<std::string, std::string> MapType; |
| 72 |
< |
MapType atomNames_; |
| 73 |
< |
SimInfo* info_; |
| 74 |
< |
}; |
| 75 |
< |
|
| 76 |
< |
|
| 77 |
< |
const char defaultAtomTypeTable[] = { |
| 78 |
< |
"#Atom Type Base Atom Type Atomic Number Atomic Mass Van derWaals Radius Covalent Radius Red Green Blue \n " |
| 79 |
< |
"X X 0 0.0 1.0 0.0 255 20 147 \n " |
| 80 |
< |
"H H 1 1.008 1.2 0.32 250 235 215 \n " |
| 81 |
< |
"He He 2 4.003 1.4 0.93 255 192 203 \n " |
| 82 |
< |
"Li Li 3 6.941 1.82 1.23 178 34 34 \n " |
| 83 |
< |
"Be Be 4 9.0122 1.3725 0.9 34 139 34 \n " |
| 84 |
< |
"B B 5 10.811 0.795 0.82 0 255 0 \n " |
| 85 |
< |
"C C 6 12.011 1.7 0.77 112 128 144 \n " |
| 86 |
< |
"N N 7 14.007 1.55 0.75 0 191 255 \n " |
| 87 |
< |
"O O 8 15.999 1.52 0.73 255 0 0 \n " |
| 88 |
< |
"F F 9 18.998 1.47 0.72 218 165 32 \n " |
| 89 |
< |
"Ne Ne 10 20.18 1.54 0.71 255 105 180 \n " |
| 90 |
< |
"Na Na 11 22.99 2.27 1.54 0 0 255 \n " |
| 91 |
< |
"Na+ Na 11 22.99 2.27 1.54 0 0 255 \n " |
| 92 |
< |
"Mg Mg 12 24.312 1.73 1.36 34 139 34 \n " |
| 93 |
< |
"Al Al 13 26.982 1.7 1.18 190 190 190 \n " |
| 94 |
< |
"Si Si 14 28.086 2.1 1.11 218 165 32 \n " |
| 95 |
< |
"P P 15 30.974 1.8 1.06 255 165 0 \n " |
| 96 |
< |
"S S 16 32.06 1.8 1.02 255 255 0 \n " |
| 97 |
< |
"Cl Cl 17 35.453 1.75 0.99 0 255 0 \n " |
| 98 |
< |
"Cl- Cl 17 35.453 1.75 0.99 0 255 0 \n " |
| 99 |
< |
"Ar Ar 18 39.948 1.88 0.98 255 192 203 \n " |
| 100 |
< |
"K K 19 39.098 2.75 2.03 255 20 147 \n " |
| 101 |
< |
"Ca Ca 20 40.078 2.45 1.74 128 128 128 \n " |
| 102 |
< |
"Sc Sc 21 44.956 1.37 1.44 190 190 190 \n " |
| 103 |
< |
"Ti Ti 22 47.9 1.37 1.32 190 190 190 \n " |
| 104 |
< |
"V V 23 50.941 1.37 1.22 190 190 190 \n " |
| 105 |
< |
"Cr Cr 24 51.996 1.37 1.18 190 190 190 \n " |
| 106 |
< |
"Mn Mn 25 54.938 1.37 1.17 190 190 190 \n " |
| 107 |
< |
"Fe Fe 26 55.847 1.456 1.17 255 165 0 \n " |
| 108 |
< |
"Co Co 27 58.933 0.88 1.16 165 42 42 \n " |
| 109 |
< |
"Ni Ni 28 58.71 0.69 1.15 165 42 42 \n " |
| 110 |
< |
"Cu Cu 29 63.54 0.72 1.17 165 42 42 \n " |
| 111 |
< |
"Zn Zn 30 65.37 0.74 1.25 165 42 42 \n " |
| 112 |
< |
"Ga Ga 31 69.72 1.37 1.26 165 42 42 \n " |
| 113 |
< |
"Ge Ge 32 72.59 1.95 1.22 85 107 47 \n " |
| 114 |
< |
"As As 33 74.9216 1.85 1.2 253 245 230 \n " |
| 115 |
< |
"Se Se 34 78.96 1.9 1.16 152 251 152 \n " |
| 116 |
< |
"Br Br 35 79.904 1.85 1.14 165 42 42 \n " |
| 117 |
< |
"Kr Kr 36 83.8 2.02 1.12 50 205 50 \n " |
| 118 |
< |
"Rb Rb 37 85.47 1.58 2.16 165 42 42 \n " |
| 119 |
< |
"Sr Sr 38 87.62 2.151 1.91 190 190 190 \n " |
| 120 |
< |
"Y Y 39 88.9059 1.801 1.62 190 190 190 \n " |
| 121 |
< |
"Zr Zr 40 91.224 1.602 1.45 190 190 190 \n " |
| 122 |
< |
"Nb Nb 41 92.9064 1.468 1.34 190 190 190 \n " |
| 123 |
< |
"Mo Mo 42 95.94 1.526 1.3 255 127 80 \n " |
| 124 |
< |
"Tc Tc 43 98.0 1.36 1.27 190 190 190 \n " |
| 125 |
< |
"Ru Ru 44 101.07 1.339 1.25 190 190 190 \n " |
| 126 |
< |
"Rh Rh 45 102.906 1.345 1.25 190 190 190 \n " |
| 127 |
< |
"Pd Pd 46 106.42 1.376 1.28 190 190 190 \n " |
| 128 |
< |
"Ag Ag 47 107.87 1.27 1.34 190 190 190 \n " |
| 129 |
< |
"Cd Cd 48 112.41 1.424 1.48 255 140 0 \n " |
| 130 |
< |
"In In 49 114.82 1.663 1.44 190 190 190 \n " |
| 131 |
< |
"Sn Sn 50 118.71 2.1 1.41 190 190 190 \n " |
| 132 |
< |
"Sb Sb 51 121.75 2.05 1.4 190 190 190 \n " |
| 133 |
< |
"Te Te 52 127.6 2.06 1.36 190 190 190 \n " |
| 134 |
< |
"I I 53 129.905 1.98 1.33 160 32 240 \n " |
| 135 |
< |
"Xe Xe 54 131.29 2.0 1.31 255 105 180 \n " |
| 136 |
< |
"Cs Cs 55 132.905 1.84 2.35 165 42 42 \n " |
| 137 |
< |
"Ba Ba 56 137.33 2.243 1.98 190 190 190 \n " |
| 138 |
< |
"La La 57 138.906 1.877 1.69 190 190 190 \n " |
| 139 |
< |
"Lu Lu 71 174.967 2.17 1.6 190 190 190 \n " |
| 140 |
< |
"Hf Hf 72 178.49 1.58 1.44 190 190 190 \n " |
| 141 |
< |
"Ta Ta 73 180.948 1.467 1.34 190 190 190 \n " |
| 142 |
< |
"W W 74 183.85 1.534 1.3 64 224 208 \n " |
| 143 |
< |
"Re Re 75 186.207 1.375 1.28 190 190 190 \n " |
| 144 |
< |
"Os Os 76 190.2 1.353 1.26 190 190 190 \n " |
| 145 |
< |
"Ir Ir 77 192.22 1.357 1.27 190 190 190 \n " |
| 146 |
< |
"Pt Pt 78 195.08 1.75 1.3 190 190 190 \n " |
| 147 |
< |
"Au Au 79 196.967 1.66 1.34 255 215 0 \n " |
| 148 |
< |
"Hg Hg 80 200.59 1.55 1.49 190 190 190 \n " |
| 149 |
< |
"Tl Tl 81 204.383 1.96 1.48 190 190 190 \n " |
| 150 |
< |
"Pb Pb 82 207.2 2.02 1.47 190 190 190 \n " |
| 151 |
< |
"Bi Bi 83 208.98 2.15 1.46 255 181 197 \n " |
| 152 |
< |
"LP X 0 0.0 1.0 0.0 255 20 147 \n " |
| 153 |
< |
"PD X 0 0.0 0.0 0.0 0 0 0 \n " |
| 154 |
< |
"DM X 0 0.0 0.0 0.0 0 0 0 \n " |
| 155 |
< |
"1 H 1 1.008 1.2 0.32 250 235 215 \n " |
| 156 |
< |
"H3 H 1 1.008 1.25 0.32 250 235 215 \n " |
| 157 |
< |
"HALI H 1 1.008 1.25 0.32 250 235 215 \n " |
| 158 |
< |
"HARO H 1 1.008 1.25 0.32 250 235 215 \n " |
| 159 |
< |
"HC H 1 1.008 1.25 0.32 250 235 215 \n " |
| 160 |
< |
"HHBN H 1 1.008 1.25 0.32 250 235 215 \n " |
| 161 |
< |
"HN H 1 1.008 1.25 0.32 250 235 215 \n " |
| 162 |
< |
"HO H 1 1.008 1.25 0.32 250 235 215 \n " |
| 163 |
< |
"HS H 1 1.008 1.25 0.32 250 235 215 \n " |
| 164 |
< |
"HE He 2 4.003 1.4 0.93 255 192 203 \n " |
| 165 |
< |
"3 Li 3 6.941 1.82 1.23 178 34 34 \n " |
| 166 |
< |
"LI Li 3 6.941 1.82 1.23 178 34 34 \n " |
| 167 |
< |
"5 B 5 10.811 0.795 0.82 0 255 0 \n " |
| 168 |
< |
"6 C 6 12.011 1.7 0.77 112 128 144 \n " |
| 169 |
< |
"C1 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 170 |
< |
"C2 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 171 |
< |
"C3 C 6 12.011 1.65 0.77 112 128 144 \n " |
| 172 |
< |
"CA C 6 12.011 1.5 0.77 112 128 144 \n " |
| 173 |
< |
"CAR C 6 12.011 1.5 0.77 112 128 144 \n " |
| 174 |
< |
"CARO C 6 12.011 1.5 0.77 112 128 144 \n " |
| 175 |
< |
"CB C 6 12.011 1.5 0.77 112 128 144 \n " |
| 176 |
< |
"CD C 6 12.011 1.5 0.77 112 128 144 \n " |
| 177 |
< |
"CD1 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 178 |
< |
"CD2 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 179 |
< |
"CE1 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 180 |
< |
"CE2 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 181 |
< |
"CG C 6 12.011 1.5 0.77 112 128 144 \n " |
| 182 |
< |
"CG1 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 183 |
< |
"CG2 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 184 |
< |
"CZ C 6 12.011 1.5 0.77 112 128 144 \n " |
| 185 |
< |
"CH2AL C 6 14.027 1.65 0.77 112 128 144 \n " |
| 186 |
< |
"CH2OL C 6 14.027 1.65 0.77 112 128 144 \n " |
| 187 |
< |
"CH3AL C 6 15.035 1.77 0.77 112 128 144 \n " |
| 188 |
< |
"CHAL C 6 13.019 1.67 0.77 112 128 144 \n " |
| 189 |
< |
"CHAR C 6 13.019 1.58 0.77 112 128 144 \n " |
| 190 |
< |
"CHOL C 6 13.019 1.67 0.77 112 128 144 \n " |
| 191 |
< |
"CSP C 6 12.011 1.5 0.77 112 128 144 \n " |
| 192 |
< |
"CSP2 C 6 12.011 1.5 0.77 112 128 144 \n " |
| 193 |
< |
"CSP3 C 6 12.011 1.65 0.77 112 128 144 \n " |
| 194 |
< |
"CT C 6 15.035 1.77 0.77 112 128 144 \n " |
| 195 |
< |
"7 N 7 14.007 1.55 0.75 0 191 255 \n " |
| 196 |
< |
"NE N 7 14.007 1.35 0.75 0 191 255 \n " |
| 197 |
< |
"ND2 N 7 14.007 1.35 0.75 0 191 255 \n " |
| 198 |
< |
"NH1 N 7 14.007 1.35 0.75 0 191 255 \n " |
| 199 |
< |
"NH2 N 7 14.007 1.35 0.75 0 191 255 \n " |
| 200 |
< |
"N1 N 7 14.007 1.35 0.75 0 191 255 \n " |
| 201 |
< |
"N2 N 7 14.007 1.35 0.75 0 191 255 \n " |
| 202 |
< |
"N3 N 7 14.007 1.5 0.75 0 191 255 \n " |
| 203 |
< |
"N3+ N 7 14.007 1.5 0.75 0 191 255 \n " |
| 204 |
< |
"NAM N 7 14.007 1.35 0.75 0 191 255 \n " |
| 205 |
< |
"NAR N 7 14.007 1.35 0.75 0 191 255 \n " |
| 206 |
< |
"NARO N 7 14.007 1.35 0.75 0 191 255 \n " |
| 207 |
< |
"NPL3 N 7 14.007 1.35 0.75 0 191 255 \n " |
| 208 |
< |
"NSP N 7 14.007 1.35 0.75 0 191 255 \n " |
| 209 |
< |
"NSP2 N 7 14.007 1.35 0.75 0 191 255 \n " |
| 210 |
< |
"NSP3 N 7 14.007 1.5 0.75 0 191 255 \n " |
| 211 |
< |
"NSP3+ N 7 14.007 1.5 0.75 0 191 255 \n " |
| 212 |
< |
"8 O 8 15.999 1.52 0.73 255 0 0 \n " |
| 213 |
< |
"O1 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 214 |
< |
"O2 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 215 |
< |
"O3 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 216 |
< |
"OH O 8 15.999 1.35 0.73 255 0 0 \n " |
| 217 |
< |
"OD1 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 218 |
< |
"OE1 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 219 |
< |
"OE2 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 220 |
< |
"OG O 8 15.999 1.35 0.73 255 0 0 \n " |
| 221 |
< |
"OG1 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 222 |
< |
"OXT O 8 15.999 1.35 0.73 255 0 0 \n " |
| 223 |
< |
"OSP2 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 224 |
< |
"OSP3 O 8 15.999 1.35 0.73 255 0 0 \n " |
| 225 |
< |
"OSP3- O 8 15.999 1.35 0.73 255 0 0 \n " |
| 226 |
< |
"9 F 9 18.998 1.47 0.72 218 165 32 \n " |
| 227 |
< |
"NE Ne 10 20.18 1.54 0.71 255 105 180 \n " |
| 228 |
< |
"11 Na 11 22.99 2.27 1.54 0 0 255 \n " |
| 229 |
< |
"NA Na 11 22.99 2.27 1.54 0 0 255 \n " |
| 230 |
< |
"12 Mg 12 24.312 1.73 1.36 34 139 34 \n " |
| 231 |
< |
"MG Mg 12 24.312 1.73 1.36 34 139 34 \n " |
| 232 |
< |
"13 Al 13 26.982 1.7 1.18 190 190 190 \n " |
| 233 |
< |
"AL Al 13 26.982 1.7 1.18 190 190 190 \n " |
| 234 |
< |
"14 Si 14 28.086 2.1 1.11 218 165 32 \n " |
| 235 |
< |
"SI Si 14 28.086 2.1 1.11 218 165 32 \n " |
| 236 |
< |
"15 P 15 30.974 1.8 1.06 255 165 0 \n " |
| 237 |
< |
"P(C) P 15 30.974 1.75 1.06 255 165 0 \n " |
| 238 |
< |
"P(N) P 15 30.974 1.75 1.06 255 165 0 \n " |
| 239 |
< |
"P(O) P 15 30.974 1.75 1.06 255 165 0 \n " |
| 240 |
< |
"P(S) P 15 30.974 1.75 1.06 255 165 0 \n " |
| 241 |
< |
"16 S 16 32.06 1.8 1.02 255 255 0 \n " |
| 242 |
< |
"S2 S 16 32.06 1.85 1.02 255 255 0 \n " |
| 243 |
< |
"S3 S 16 32.06 1.85 1.02 255 255 0 \n " |
| 244 |
< |
"SG S 16 32.06 1.85 1.02 255 255 0 \n " |
| 245 |
< |
"SDIV S 16 32.06 1.85 1.02 255 255 0 \n " |
| 246 |
< |
"STET S 16 32.06 1.85 1.02 255 255 0 \n " |
| 247 |
< |
"STRI S 16 32.06 1.85 1.02 255 255 0 \n " |
| 248 |
< |
"Sh S 16 32.06 1.85 1.02 255 255 0 \n " |
| 249 |
< |
"17 Cl 17 35.453 1.75 0.99 0 255 0 \n " |
| 250 |
< |
"CL Cl 17 35.453 1.75 0.99 0 255 0 \n " |
| 251 |
< |
"AR Ar 18 39.948 1.88 0.98 255 192 203 \n " |
| 252 |
< |
"HV Ar 18 399.48 1.91 0.0 255 192 203 \n " |
| 253 |
< |
"LT Ar 18 39.948 1.91 0.0 255 192 203 \n " |
| 254 |
< |
"DZ Ar 18 39.948 1.91 0.0 255 192 203 \n " |
| 255 |
< |
"19 K 19 39.098 2.75 2.03 255 20 147 \n " |
| 256 |
< |
"20 Ca 20 40.078 2.45 1.74 128 128 128 \n " |
| 257 |
< |
"21 Sc 21 44.956 1.37 1.44 190 190 190 \n " |
| 258 |
< |
"SC Sc 21 44.956 1.37 1.44 190 190 190 \n " |
| 259 |
< |
"22 Ti 22 47.9 1.37 1.32 190 190 190 \n " |
| 260 |
< |
"TI Ti 22 47.9 1.37 1.32 190 190 190 \n " |
| 261 |
< |
"23 V 23 50.941 1.37 1.22 190 190 190 \n " |
| 262 |
< |
"24 Cr 24 51.996 1.37 1.18 190 190 190 \n " |
| 263 |
< |
"CR Cr 24 51.996 1.37 1.18 190 190 190 \n " |
| 264 |
< |
"25 Mn 25 54.938 1.37 1.17 190 190 190 \n " |
| 265 |
< |
"MN Mn 25 54.938 1.37 1.17 190 190 190 \n " |
| 266 |
< |
"26 Fe 26 55.847 1.456 1.17 255 165 0 \n " |
| 267 |
< |
"FE Fe 26 55.847 1.456 1.17 255 165 0 \n " |
| 268 |
< |
"27 Co 27 58.933 0.88 1.16 165 42 42 \n " |
| 269 |
< |
"CO Co 27 58.933 0.88 1.16 165 42 42 \n " |
| 270 |
< |
"28 Ni 28 58.71 0.69 1.15 165 42 42 \n " |
| 271 |
< |
"NI Ni 28 58.71 0.69 1.15 165 42 42 \n " |
| 272 |
< |
"29 Cu 29 63.54 0.72 1.17 165 42 42 \n " |
| 273 |
< |
"CU Cu 29 63.54 0.72 1.17 165 42 42 \n " |
| 274 |
< |
"30 Zn 30 65.37 0.74 1.25 165 42 42 \n " |
| 275 |
< |
"ZN Zn 30 65.37 0.74 1.25 165 42 42 \n " |
| 276 |
< |
"31 Ga 31 69.72 1.37 1.26 165 42 42 \n " |
| 277 |
< |
"GA Ga 31 69.72 1.37 1.26 165 42 42 \n " |
| 278 |
< |
"GE Ge 32 72.59 1.95 1.22 85 107 47 \n " |
| 279 |
< |
"35 Br 35 79.904 1.85 1.14 165 42 42 \n " |
| 280 |
< |
"BR Br 35 79.904 1.85 1.14 165 42 42 \n " |
| 281 |
< |
"37 Rb 37 85.47 1.58 2.16 165 42 42 \n " |
| 282 |
< |
"RB Rb 37 85.47 1.58 2.16 165 42 42 \n " |
| 283 |
< |
"MO Mo 42 95.94 1.526 1.3 255 127 80 \n " |
| 284 |
< |
"47 Ag 47 107.87 1.27 1.34 190 190 190 \n " |
| 285 |
< |
"AG Ag 47 107.87 1.27 1.34 190 190 190 \n " |
| 286 |
< |
"53 I 53 129.905 1.98 1.33 160 32 240 \n " |
| 287 |
< |
"55 Cs 55 132.905 1.84 2.35 165 42 42 \n " |
| 288 |
< |
"CS Cs 55 132.905 1.84 2.35 165 42 42 \n " |
| 289 |
< |
"79 Au 79 196.967 1.66 1.34 255 215 0 \n " |
| 290 |
< |
"AU Au 79 196.967 1.66 1.34 255 215 0 \n " |
| 291 |
< |
"XX X 0 0.0 1.0 0.0 255 20 147 \n " |
| 292 |
< |
"+ X 0 0.0 1.0 1.38 255 20 147 \n " |
| 293 |
< |
"++ X 0 0.0 1.0 0.9 255 20 147 \n " |
| 294 |
< |
"- X 0 0.0 1.0 2.0 255 20 147 \n " |
| 295 |
< |
"-- X 0 0.0 1.0 2.0 255 20 147 \n " |
| 296 |
< |
"DUMMY X 0 0.0 1.0 0.0 255 20 147 \n " |
| 297 |
< |
"RESERV X 0 0.0 1.0 0.0 255 20 147 \n " |
| 298 |
< |
"BOGUS X 0 0.0 1.0 0.0 255 20 147 \n " |
| 299 |
< |
"DU X 0 0.0 1.0 0.0 255 20 147 \n " |
| 300 |
< |
"Tv X 0 0.0 1.0 0.0 255 20 147 \n " |
| 301 |
< |
"TV X 0 0.0 1.0 0.0 255 20 147 \n " |
| 302 |
< |
"BQ X 0 0.0 1.0 0.0 255 20 147 \n " |
| 303 |
< |
"GB X 0 760.09 1.0 0.0 255 20 147 \n " |
| 304 |
< |
"GBDP X 0 760.09 10.0 0.0 255 20 147 \n " |
| 305 |
< |
"linear linear 0 760.09 1.0 0.0 255 20 147 \n " |
| 306 |
< |
"PL P 15 30.974 1.8 1.06 255 165 0 \n " |
| 307 |
< |
"NTL N 7 14.007 1.55 0.75 0 191 255 \n " |
| 308 |
< |
"CH C 6 14.027 1.65 0.77 112 128 144 \n " |
| 309 |
< |
"CH2 C 6 14.027 1.65 0.77 112 128 144 \n " |
| 310 |
< |
"CH3 C 6 15.035 1.77 0.77 112 128 144 \n " |
| 311 |
< |
"CE C 6 14.027 1.80 1.06 255 105 180 \n " |
| 312 |
< |
"CK C 6 15.035 1.71 1.06 255 0 0 \n " |
| 313 |
< |
"PO4 P 15 109.0 2.23 1.73 255 165 0 \n " |
| 314 |
< |
"NC4 N 7 73.137 2.06 1.56 0 191 255 \n " |
| 315 |
< |
"HDP X 0 0.0 1.0 1.0 0 255 0 \n " |
| 316 |
< |
"FAKE X 0 0.0 1.0 1.0 0 255 0 \n " |
| 317 |
< |
"SSD X 0 0.0 1.0 1.0 255 20 147 \n "}; |
| 318 |
< |
|
| 61 |
> |
virtual void visit(DirectionalAtom* datom) {visitAtom(static_cast<Atom*>(datom));} |
| 62 |
> |
|
| 63 |
> |
virtual void visit(RigidBody* rb); |
| 64 |
> |
|
| 65 |
> |
virtual const std::string toString(); |
| 66 |
> |
private: |
| 67 |
> |
void visitAtom(Atom* atom); |
| 68 |
> |
SimInfo* info_; |
| 69 |
> |
ForceField* ff_; |
| 70 |
> |
}; |
| 71 |
|
} |
| 72 |
|
|
| 73 |
|
#endif |
