| 12 |
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#include "UseTheForce/ForceFields.hpp" |
| 13 |
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#include "primitives/SRI.hpp" |
| 14 |
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#include "utils/simError.h" |
| 15 |
+ |
#include "types/AtomType.hpp" |
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#include "types/DirectionalAtomType.hpp" |
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#include "UseTheForce/DarkSide/lj_interface.h" |
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#include "UseTheForce/DarkSide/charge_interface.h" |
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|
| 248 |
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WATER::WATER(){ |
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|
| 250 |
< |
char fileName[200]; |
| 251 |
< |
char* ffPath_env = "FORCE_PARAM_PATH"; |
| 251 |
< |
char* ffPath; |
| 252 |
< |
char temp[200]; |
| 250 |
> |
string fileName; |
| 251 |
> |
string tempString; |
| 252 |
|
|
| 253 |
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headAtomType = NULL; |
| 254 |
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currentAtomType = NULL; |
| 308 |
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if( worldRank == 0 ){ |
| 309 |
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#endif |
| 310 |
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|
| 311 |
< |
// generate the force file name |
| 312 |
< |
|
| 313 |
< |
strcpy( fileName, "WATER.frc" ); |
| 311 |
> |
// generate the force file name |
| 312 |
> |
|
| 313 |
> |
fileName = "WATER.frc"; |
| 314 |
> |
|
| 315 |
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// fprintf( stderr,"Trying to open %s\n", fileName ); |
| 316 |
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|
| 317 |
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// attempt to open the file in the current directory first. |
| 318 |
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|
| 319 |
< |
frcFile = fopen( fileName, "r" ); |
| 319 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
| 320 |
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|
| 321 |
|
if( frcFile == NULL ){ |
| 322 |
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|
| 323 |
< |
// next see if the force path enviorment variable is set |
| 324 |
< |
|
| 325 |
< |
ffPath = getenv( ffPath_env ); |
| 326 |
< |
if( ffPath == NULL ) { |
| 327 |
< |
STR_DEFINE(ffPath, FRC_PATH ); |
| 328 |
< |
} |
| 329 |
< |
|
| 323 |
> |
tempString = ffPath + "/" + fileName; |
| 324 |
> |
fileName = tempString; |
| 325 |
|
|
| 326 |
< |
strcpy( temp, ffPath ); |
| 332 |
< |
strcat( temp, "/" ); |
| 333 |
< |
strcat( temp, fileName ); |
| 334 |
< |
strcpy( fileName, temp ); |
| 326 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
| 327 |
|
|
| 336 |
– |
frcFile = fopen( fileName, "r" ); |
| 337 |
– |
|
| 328 |
|
if( frcFile == NULL ){ |
| 329 |
|
|
| 330 |
|
sprintf( painCave.errMsg, |
| 332 |
|
"\t%s\n" |
| 333 |
|
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
| 334 |
|
"variable?\n", |
| 335 |
< |
fileName ); |
| 335 |
> |
fileName.c_str() ); |
| 336 |
|
painCave.severity = OOPSE_ERROR; |
| 337 |
|
painCave.isFatal = 1; |
| 338 |
|
simError(); |
| 396 |
|
atomStruct atomInfo; |
| 397 |
|
directionalStruct directionalInfo; |
| 398 |
|
fpos_t *atomPos; |
| 409 |
– |
|
| 399 |
|
AtomType* at; |
| 400 |
|
|
| 401 |
|
atomInfo.last = 1; // initialize last to have the last set. |
| 544 |
|
while( currentAtomType != NULL ){ |
| 545 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 546 |
|
if (currentAtomType->isDirectional) |
| 547 |
< |
DirectionalAtomType* at = new DirectionalAtomType(); |
| 547 |
> |
at = new DirectionalAtomType(); |
| 548 |
|
else |
| 549 |
< |
AtomType* at = new AtomType(); |
| 550 |
< |
|
| 549 |
> |
at = new AtomType(); |
| 550 |
> |
|
| 551 |
|
if (currentAtomType->isLJ) { |
| 552 |
|
at->setLennardJones(); |
| 553 |
|
} |
| 557 |
|
} |
| 558 |
|
|
| 559 |
|
if (currentAtomType->isDirectional) { |
| 560 |
< |
if (currentDirectionalType->isSticky) { |
| 560 |
> |
if (currentDirectionalType->isDipole) { |
| 561 |
|
((DirectionalAtomType*)at)->setDipole(); |
| 562 |
|
entry_plug->useDipoles = 1; |
| 563 |
|
} |
