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#define MK_STR(s) # s |
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#define STR_DEFINE(t, s) t = MK_STR(s) |
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#include <stdio.h> |
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#include <stdlib.h> |
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#include <math.h> |
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#include <string> |
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#include <map> |
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#include "Atom.hpp" |
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#include "SimInfo.hpp" |
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#include "StuntDouble.hpp" |
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#include "primitives/Atom.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "primitives/StuntDouble.hpp" |
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#include "types/ShapeAtomType.hpp" |
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#include "io/basic_ifstrstream.hpp" |
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#ifdef IS_MPI |
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#include "mpiForceField.h" |
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#include "UseTheForce/mpiForceField.h" |
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#endif |
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#include "fForceField.h" |
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#include "fortranWrapDefines.hpp" |
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using namespace std; |
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using namespace oopse; |
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class bond_pair{ |
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public: |
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class ForceFields{ |
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public: |
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ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;} |
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ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); } |
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ForceFields(){ |
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frcFile = NULL; |
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entry_plug = NULL; |
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has_variant=0; |
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ffPath = getenv("FORCE_PARAM_PATH"); |
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if( ffPath.empty() ) { |
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STR_DEFINE(ffPath, FRC_PATH ); |
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} |
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} |
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ForceFields(string theVariant){ |
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frcFile = NULL; |
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entry_plug = NULL; |
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has_variant=1; |
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variant = theVariant; |
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ffPath = getenv("FORCE_PARAM_PATH"); |
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if( ffPath.empty() ) { |
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STR_DEFINE(ffPath, FRC_PATH ); |
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} |
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} |
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virtual ~ForceFields(){} |
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void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; } |
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bend_set* the_bends ) = 0; |
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virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ) = 0; |
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virtual void initForceField( int ljMixRule ) = 0; |
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virtual void initForceField() = 0; |
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virtual void initRestraints(); |
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virtual void dumpzAngle(); |
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virtual void setRcut( double LJrcut ); |
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virtual void doForces( int calcPot, int calcStress ); |
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virtual double getAtomTypeMass(char* atomType) = 0; |
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89 |
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void setFortranForceLoop( doForceLoop_TD fsub ){ |
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fortranForceLoop = fsub; |
91 |
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} |
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protected: |
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109 |
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void initFortran( int ljMixPolicy, int useReactionField ); |
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doForceLoop_TD fortranForceLoop; |
97 |
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|
109 |
> |
void initFortran( int useReactionField ); |
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> |
|
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FILE *frcFile; |
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SimInfo* entry_plug; |
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|
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int lineNum; |
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char readLine[500]; |
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char* eof_test; |
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char variant[100]; |
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short int has_variant; |
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double bigSigma; |
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|
120 |
+ |
string ffPath; |
121 |
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ifstrstream forceFile; |
122 |
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bool hasVariant; |
123 |
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string variant; |
124 |
+ |
map<string, AtomType*> atomTypeMap; |
125 |
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// map<pair<string,string>, BondType*> bondTypeMap; |
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// map<tuple3<string,string,string>, BendType*> bendTypeMap; |
127 |
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// map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap; |
128 |
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|
129 |
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}; |
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131 |
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class DUFF : public ForceFields{ |
133 |
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|
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public: |
135 |
< |
DUFF(); |
135 |
> |
DUFF() : ForceFields() {}; |
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virtual ~DUFF(); |
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|
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void readParams(); |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
148 |
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|
149 |
< |
void initForceField( int ljMixRule ); |
129 |
< |
double getAtomTypeMass(char* atomType); |
149 |
> |
void initForceField(); |
150 |
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|
151 |
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private: |
152 |
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|
156 |
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class LJFF : public ForceFields{ |
157 |
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|
158 |
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public: |
159 |
< |
LJFF(); |
159 |
> |
LJFF() : ForceFields() {}; |
160 |
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virtual ~LJFF(); |
161 |
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|
162 |
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|
171 |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
172 |
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torsion_set* the_torsions ); |
173 |
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|
174 |
< |
void initForceField( int ljMixRule ); |
155 |
< |
double getAtomTypeMass(char* atomType); |
174 |
> |
void initForceField( ); |
175 |
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|
176 |
+ |
|
177 |
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private: |
178 |
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|
179 |
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void fastForward( char* stopText, char* searchOwner ); |
183 |
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class EAM_FF : public ForceFields{ |
184 |
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|
185 |
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public: |
186 |
< |
EAM_FF(); |
187 |
< |
EAM_FF(char* the_variant); |
186 |
> |
EAM_FF() : ForceFields(); |
187 |
> |
EAM_FF(string the_variant) : ForceFields(the_variant); |
188 |
|
virtual ~EAM_FF(); |
189 |
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|
190 |
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|
199 |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
200 |
|
torsion_set* the_torsions ); |
201 |
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|
202 |
< |
void initForceField( int ljMixRule ); |
202 |
> |
void initForceField(); |
203 |
|
|
204 |
|
void calcRcut( void ); |
205 |
< |
double getAtomTypeMass(char* atomType); |
205 |
> |
|
206 |
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private: |
207 |
|
|
208 |
|
void fastForward( char* stopText, char* searchOwner ); |
213 |
|
class WATER : public ForceFields{ |
214 |
|
|
215 |
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public: |
216 |
< |
WATER(); |
216 |
> |
WATER() : ForceFields() {}; |
217 |
|
virtual ~WATER(); |
218 |
|
|
219 |
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void readParams(); |
225 |
|
bend_set* the_bends ); |
226 |
|
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
227 |
|
torsion_set* the_torsions ); |
228 |
< |
void initForceField( int ljMixRule ); |
209 |
< |
double getAtomTypeMass(char* atomType); |
228 |
> |
void initForceField(); |
229 |
|
|
230 |
+ |
|
231 |
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private: |
232 |
|
|
233 |
|
void fastForward( char* stopText, char* searchOwner ); |
235 |
|
|
236 |
|
}; |
237 |
|
|
238 |
+ |
class Shapes_FF : public ForceFields{ |
239 |
+ |
|
240 |
+ |
public: |
241 |
+ |
Shapes_FF() : ForceFields() {}; |
242 |
+ |
Shapes_FF(char* the_variant) : ForceFields(the_variant) {}; |
243 |
+ |
virtual ~Shapes_FF(); |
244 |
+ |
|
245 |
+ |
void readParams(); |
246 |
+ |
void cleanMe( void ); |
247 |
+ |
|
248 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
249 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
250 |
+ |
bond_pair* the_bonds ); |
251 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
252 |
+ |
bend_set* the_bends ); |
253 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
254 |
+ |
torsion_set* the_torsions ); |
255 |
+ |
|
256 |
+ |
void initForceField(); |
257 |
+ |
|
258 |
+ |
void parseShapeFile(string shapeFileName, ShapeAtomType* st); |
259 |
+ |
|
260 |
+ |
void calcRcut( void ); |
261 |
+ |
|
262 |
+ |
private: |
263 |
+ |
|
264 |
+ |
double findLargestContactDistance(ShapeAtomType* st); |
265 |
+ |
double shapesRcut; |
266 |
+ |
|
267 |
+ |
}; |
268 |
+ |
|
269 |
+ |
|
270 |
|
#endif |
271 |
|
|