| 51 |
|
#include "UseTheForce/ForceField.hpp" |
| 52 |
|
#include "utils/simError.h" |
| 53 |
|
#include "utils/Tuple.hpp" |
| 54 |
– |
#include "UseTheForce/DarkSide/atype_interface.h" |
| 55 |
– |
#include "UseTheForce/DarkSide/fForceOptions_interface.h" |
| 56 |
– |
#include "UseTheForce/DarkSide/switcheroo_interface.h" |
| 54 |
|
namespace OpenMD { |
| 55 |
|
|
| 56 |
|
ForceField::ForceField() { |
| 57 |
+ |
|
| 58 |
|
char* tempPath; |
| 59 |
|
tempPath = getenv("FORCE_PARAM_PATH"); |
| 60 |
< |
|
| 60 |
> |
|
| 61 |
|
if (tempPath == NULL) { |
| 62 |
|
//convert a macro from compiler to a string in c++ |
| 63 |
|
STR_DEFINE(ffPath_, FRC_PATH ); |
| 66 |
|
} |
| 67 |
|
} |
| 68 |
|
|
| 69 |
< |
|
| 70 |
< |
ForceField::~ForceField() { |
| 71 |
< |
deleteAtypes(); |
| 72 |
< |
deleteSwitch(); |
| 73 |
< |
} |
| 74 |
< |
|
| 69 |
> |
/** |
| 70 |
> |
* getAtomType by string |
| 71 |
> |
* |
| 72 |
> |
* finds the requested atom type in this force field using the string |
| 73 |
> |
* name of the atom type. |
| 74 |
> |
*/ |
| 75 |
|
AtomType* ForceField::getAtomType(const std::string &at) { |
| 76 |
|
std::vector<std::string> keys; |
| 77 |
|
keys.push_back(at); |
| 78 |
|
return atomTypeCont_.find(keys); |
| 79 |
+ |
} |
| 80 |
+ |
|
| 81 |
+ |
/** |
| 82 |
+ |
* getAtomType by ident |
| 83 |
+ |
* |
| 84 |
+ |
* finds the requested atom type in this force field using the |
| 85 |
+ |
* integer ident instead of the string name of the atom type. |
| 86 |
+ |
*/ |
| 87 |
+ |
AtomType* ForceField::getAtomType(int ident) { |
| 88 |
+ |
std::string at = atypeIdentToName.find(ident)->second; |
| 89 |
+ |
return getAtomType(at); |
| 90 |
|
} |
| 91 |
|
|
| 92 |
|
BondType* ForceField::getBondType(const std::string &at1, |
| 451 |
|
std::vector<std::string> keys; |
| 452 |
|
keys.push_back(at1); |
| 453 |
|
keys.push_back(at2); |
| 454 |
< |
|
| 454 |
> |
|
| 455 |
|
//try exact match first |
| 456 |
|
NonBondedInteractionType* nbiType = nonBondedInteractionTypeCont_.find(keys); |
| 457 |
|
if (nbiType) { |
| 458 |
|
return nbiType; |
| 459 |
|
} else { |
| 460 |
|
//if no exact match found, try wild card match |
| 461 |
< |
return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_); |
| 461 |
> |
return nonBondedInteractionTypeCont_.find(keys, wildCardAtomTypeName_); |
| 462 |
|
} |
| 463 |
|
} |
| 464 |
|
|
| 515 |
|
bool ForceField::addAtomType(const std::string &at, AtomType* atomType) { |
| 516 |
|
std::vector<std::string> keys; |
| 517 |
|
keys.push_back(at); |
| 518 |
+ |
atypeIdentToName[atomType->getIdent()] = at; |
| 519 |
|
return atomTypeCont_.add(keys, atomType); |
| 520 |
|
} |
| 521 |
|
|
| 522 |
|
bool ForceField::replaceAtomType(const std::string &at, AtomType* atomType) { |
| 523 |
|
std::vector<std::string> keys; |
| 524 |
|
keys.push_back(at); |
| 525 |
+ |
atypeIdentToName[atomType->getIdent()] = at; |
| 526 |
|
return atomTypeCont_.replace(keys, atomType); |
| 527 |
|
} |
| 528 |
|
|
| 641 |
|
return ffStream; |
| 642 |
|
} |
| 643 |
|
|
| 633 |
– |
void ForceField::setFortranForceOptions(){ |
| 634 |
– |
ForceOptions theseFortranOptions; |
| 635 |
– |
forceFieldOptions_.makeFortranOptions(theseFortranOptions); |
| 636 |
– |
setfForceOptions(&theseFortranOptions); |
| 637 |
– |
} |
| 644 |
|
} //end namespace OpenMD |
