| 34 |
|
setTemp = 0; |
| 35 |
|
thermalTime = 0.0; |
| 36 |
|
rCut = 0.0; |
| 37 |
+ |
ecr = 0.0; |
| 38 |
+ |
est = 0.0; |
| 39 |
|
|
| 40 |
|
usePBC = 0; |
| 41 |
|
useLJ = 0; |
| 97 |
|
|
| 98 |
|
setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
| 99 |
|
|
| 100 |
< |
smallestBoxL = boxLx; |
| 101 |
< |
if (boxLy < smallestBoxL) smallestBoxL = boxLy; |
| 102 |
< |
if (boxLz < smallestBoxL) smallestBoxL = boxLz; |
| 100 |
> |
smallestBoxL = boxL[0]; |
| 101 |
> |
if (boxL[1] < smallestBoxL) smallestBoxL = boxL[1]; |
| 102 |
> |
if (boxL[2] > smallestBoxL) smallestBoxL = boxL[2]; |
| 103 |
|
|
| 104 |
|
maxCutoff = smallestBoxL / 2.0; |
| 105 |
|
|
| 109 |
|
maxCutoff ); |
| 110 |
|
painCave.isFatal = 0; |
| 111 |
|
simError(); |
| 110 |
– |
|
| 112 |
|
rList = maxCutoff; |
| 113 |
|
|
| 114 |
< |
sprintf( painCave.errMsg, |
| 114 |
< |
"New Box size is forcing cutoff radius down to %lf\n", |
| 115 |
< |
maxCutoff - 1.0 ); |
| 116 |
< |
painCave.isFatal = 0; |
| 117 |
< |
simError(); |
| 118 |
< |
|
| 119 |
< |
rCut = rList - 1.0; |
| 120 |
< |
|
| 121 |
< |
// list radius changed so we have to refresh the simulation structure. |
| 122 |
< |
refreshSim(); |
| 123 |
< |
} |
| 124 |
< |
|
| 125 |
< |
if (rCut > maxCutoff) { |
| 126 |
< |
sprintf( painCave.errMsg, |
| 127 |
< |
"New Box size is forcing cutoff radius down to %lf\n", |
| 128 |
< |
maxCutoff ); |
| 129 |
< |
painCave.isFatal = 0; |
| 130 |
< |
simError(); |
| 131 |
< |
|
| 132 |
< |
status = 0; |
| 133 |
< |
LJ_new_rcut(&rCut, &status); |
| 134 |
< |
if (status != 0) { |
| 114 |
> |
if (rCut > (rList - 1.0)) { |
| 115 |
|
sprintf( painCave.errMsg, |
| 116 |
< |
"Error in recomputing LJ shifts based on new rcut\n"); |
| 117 |
< |
painCave.isFatal = 1; |
| 116 |
> |
"New Box size is forcing LJ cutoff radius down to %lf\n", |
| 117 |
> |
rList - 1.0 ); |
| 118 |
> |
painCave.isFatal = 0; |
| 119 |
|
simError(); |
| 120 |
+ |
rCut = rList - 1.0; |
| 121 |
|
} |
| 122 |
< |
} |
| 122 |
> |
|
| 123 |
> |
if( ecr > (rList - 1.0) ){ |
| 124 |
> |
sprintf( painCave.errMsg, |
| 125 |
> |
"New Box size is forcing electrostaticCutoffRadius " |
| 126 |
> |
"down to %lf\n" |
| 127 |
> |
"electrostaticSkinThickness is now %lf\n", |
| 128 |
> |
rList - 1.0, 0.05*(rList-1.0) ); |
| 129 |
> |
painCave.isFatal = 0; |
| 130 |
> |
simError(); |
| 131 |
> |
ecr = maxCutoff; |
| 132 |
> |
est = 0.05 * ecr; |
| 133 |
> |
} |
| 134 |
> |
|
| 135 |
> |
// At least one of the radii changed, so we need a refresh: |
| 136 |
> |
refreshSim(); |
| 137 |
> |
} |
| 138 |
|
} |
| 139 |
|
|
| 140 |
|
|
| 309 |
|
|
| 310 |
|
dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0]; |
| 311 |
|
dsq = dx*dx + dy*dy + dz*dz; |
| 312 |
< |
boxLx = sqrt( dsq ); |
| 312 |
> |
boxL[0] = sqrt( dsq ); |
| 313 |
|
|
| 314 |
|
// boxLy |
| 315 |
|
|
| 316 |
|
dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1]; |
| 317 |
|
dsq = dx*dx + dy*dy + dz*dz; |
| 318 |
< |
boxLy = sqrt( dsq ); |
| 318 |
> |
boxL[1] = sqrt( dsq ); |
| 319 |
|
|
| 320 |
|
// boxLz |
| 321 |
|
|
| 322 |
|
dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2]; |
| 323 |
|
dsq = dx*dx + dy*dy + dz*dz; |
| 324 |
< |
boxLz = sqrt( dsq ); |
| 324 |
> |
boxL[2] = sqrt( dsq ); |
| 325 |
|
|
| 326 |
|
} |
| 327 |
|
|
