| 762 |
|
MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
| 763 |
|
#endif //is_mpi |
| 764 |
|
|
| 765 |
+ |
double theEcr, theEst; |
| 766 |
|
|
| 767 |
|
if (globals->getUseRF() ) { |
| 768 |
|
info->useReactionField = 1; |
| 778 |
|
smallest = info->boxL[0]; |
| 779 |
|
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
| 780 |
|
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
| 781 |
< |
info->ecr = 0.5 * smallest; |
| 781 |
> |
theEcr = 0.5 * smallest; |
| 782 |
|
} else { |
| 783 |
< |
info->ecr = globals->getECR(); |
| 783 |
> |
theEcr = globals->getECR(); |
| 784 |
|
} |
| 785 |
|
|
| 786 |
|
if( !globals->haveEST() ){ |
| 790 |
|
); |
| 791 |
|
painCave.isFatal = 0; |
| 792 |
|
simError(); |
| 793 |
< |
info->est = 0.05 * info->ecr; |
| 793 |
> |
theEst = 0.05 * theEcr; |
| 794 |
|
} else { |
| 795 |
< |
info->est = globals->getEST(); |
| 795 |
> |
theEst= globals->getEST(); |
| 796 |
|
} |
| 797 |
+ |
|
| 798 |
+ |
info->setEcr( theEcr, theEst ); |
| 799 |
|
|
| 800 |
|
if(!globals->haveDielectric() ){ |
| 801 |
|
sprintf( painCave.errMsg, |
| 811 |
|
if (usesDipoles) { |
| 812 |
|
|
| 813 |
|
if( !globals->haveECR() ){ |
| 814 |
< |
sprintf( painCave.errMsg, |
| 815 |
< |
"SimSetup Warning: using default value of 1/2 the smallest " |
| 816 |
< |
"box length for the electrostaticCutoffRadius.\n" |
| 817 |
< |
"I hope you have a very fast processor!\n"); |
| 818 |
< |
painCave.isFatal = 0; |
| 819 |
< |
simError(); |
| 820 |
< |
double smallest; |
| 821 |
< |
smallest = info->boxL[0]; |
| 822 |
< |
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
| 823 |
< |
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
| 824 |
< |
info->ecr = 0.5 * smallest; |
| 814 |
> |
sprintf( painCave.errMsg, |
| 815 |
> |
"SimSetup Warning: using default value of 1/2 the smallest " |
| 816 |
> |
"box length for the electrostaticCutoffRadius.\n" |
| 817 |
> |
"I hope you have a very fast processor!\n"); |
| 818 |
> |
painCave.isFatal = 0; |
| 819 |
> |
simError(); |
| 820 |
> |
double smallest; |
| 821 |
> |
smallest = info->boxL[0]; |
| 822 |
> |
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
| 823 |
> |
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
| 824 |
> |
theEcr = 0.5 * smallest; |
| 825 |
|
} else { |
| 826 |
< |
info->ecr = globals->getECR(); |
| 826 |
> |
theEcr = globals->getECR(); |
| 827 |
|
} |
| 828 |
|
|
| 829 |
|
if( !globals->haveEST() ){ |
| 830 |
< |
sprintf( painCave.errMsg, |
| 831 |
< |
"SimSetup Warning: using default value of 5%% of the " |
| 832 |
< |
"electrostaticCutoffRadius for the " |
| 833 |
< |
"electrostaticSkinThickness\n" |
| 834 |
< |
); |
| 835 |
< |
painCave.isFatal = 0; |
| 836 |
< |
simError(); |
| 837 |
< |
info->est = 0.05 * info->ecr; |
| 838 |
< |
} else { |
| 839 |
< |
info->est = globals->getEST(); |
| 830 |
> |
sprintf( painCave.errMsg, |
| 831 |
> |
"SimSetup Warning: using default value of 0.05 * the " |
| 832 |
> |
"electrostaticCutoffRadius for the " |
| 833 |
> |
"electrostaticSkinThickness\n" |
| 834 |
> |
); |
| 835 |
> |
painCave.isFatal = 0; |
| 836 |
> |
simError(); |
| 837 |
> |
theEst = 0.05 * theEcr; |
| 838 |
> |
} else { |
| 839 |
> |
theEst= globals->getEST(); |
| 840 |
|
} |
| 841 |
+ |
|
| 842 |
+ |
info->setEcr( theEcr, theEst ); |
| 843 |
|
} |
| 844 |
|
} |
| 845 |
|
|
| 862 |
|
#ifdef IS_MPI |
| 863 |
|
}else fileInit = new InitializeFromFile( NULL ); |
| 864 |
|
#endif |
| 865 |
< |
fileInit->read_xyz( info ); // default velocities on |
| 865 |
> |
fileInit->readInit( info ); // default velocities on |
| 866 |
|
|
| 867 |
|
delete fileInit; |
| 868 |
|
} |
