81 |
|
n_components = the_globals->getNComponents(); |
82 |
|
strcpy( force_field, the_globals->getForceField() ); |
83 |
|
strcpy( ensemble, the_globals->getEnsemble() ); |
84 |
+ |
strcpy( simnfo->ensemble, ensemble ); |
85 |
|
|
86 |
+ |
strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); |
87 |
+ |
simnfo->usePBC = the_globals->getPBC(); |
88 |
+ |
|
89 |
+ |
|
90 |
+ |
|
91 |
|
if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF(); |
92 |
|
else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); |
93 |
|
else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
104 |
|
strcpy( checkPointMsg, "ForceField creation successful" ); |
105 |
|
MPIcheckPoint(); |
106 |
|
#endif // is_mpi |
107 |
+ |
|
108 |
+ |
|
109 |
|
|
110 |
|
// get the components and calculate the tot_nMol and indvidual n_mol |
111 |
|
the_components = the_globals->getComponents(); |
710 |
|
int i, j, k, index, offset, molIndex; |
711 |
|
bend_set* the_bends; |
712 |
|
BendStamp* current_bend; |
713 |
+ |
LinkedAssign* extras; |
714 |
+ |
LinkedAssign* current_extra; |
715 |
+ |
|
716 |
|
|
717 |
|
the_bends = new bend_set[tot_bends]; |
718 |
|
index = 0; |
734 |
|
the_bends[index].b = current_bend->getB() + offset; |
735 |
|
the_bends[index].c = current_bend->getC() + offset; |
736 |
|
|
737 |
< |
the_excludes[index + tot_bonds].i = the_bends[index].a; |
738 |
< |
the_excludes[index + tot_bonds].j = the_bends[index].c; |
737 |
> |
if( current_bend->haveExtras ){ |
738 |
> |
|
739 |
> |
extras = current_bend->getExtras(); |
740 |
> |
current_extra = extras; |
741 |
> |
|
742 |
> |
while( current_extra != NULL ){ |
743 |
> |
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
744 |
> |
|
745 |
> |
switch( current_extra->getType() ){ |
746 |
> |
|
747 |
> |
case 0: |
748 |
> |
the_bends[index].ghost = current_extra->getInt(); |
749 |
> |
the_bends[index].isGhost = 1; |
750 |
> |
break; |
751 |
> |
|
752 |
> |
case 1: |
753 |
> |
the_bends[index].ghost = (int)current_extra->getDouble(); |
754 |
> |
the_bends[index].isGhost = 1; |
755 |
> |
break; |
756 |
> |
|
757 |
> |
default: |
758 |
> |
sprintf( painCave.errMsg, |
759 |
> |
"SimSetup Error: ghostVectorSource was neiter a " |
760 |
> |
"double nor an int.\n" |
761 |
> |
"-->Bend[%d] in %s\n", |
762 |
> |
k, comp_stamps[i]->getID() ); |
763 |
> |
painCave.isFatal = 1; |
764 |
> |
simError(); |
765 |
> |
} |
766 |
> |
} |
767 |
> |
|
768 |
> |
else{ |
769 |
> |
|
770 |
> |
sprintf( painCave.errMsg, |
771 |
> |
"SimSetup Error: unhandled bend assignment:\n" |
772 |
> |
" -->%s in Bend[%d] in %s\n", |
773 |
> |
current_extra->getlhs(), |
774 |
> |
k, comp_stamps[i]->getID() ); |
775 |
> |
painCave.isFatal = 1; |
776 |
> |
simError(); |
777 |
> |
} |
778 |
> |
|
779 |
> |
current_extra = current_extra->next; |
780 |
> |
} |
781 |
> |
} |
782 |
|
|
783 |
+ |
if( !the_bends[index].isGhost ){ |
784 |
+ |
|
785 |
+ |
the_excludes[index + tot_bonds].i = the_bends[index].a; |
786 |
+ |
the_excludes[index + tot_bonds].j = the_bends[index].c; |
787 |
+ |
} |
788 |
+ |
else{ |
789 |
+ |
|
790 |
+ |
the_excludes[index + tot_bonds].i = the_bends[index].a; |
791 |
+ |
the_excludes[index + tot_bonds].j = the_bends[index].b; |
792 |
+ |
} |
793 |
+ |
|
794 |
|
// increment the index and repeat; |
795 |
|
index++; |
796 |
|
} |
804 |
|
} |
805 |
|
} |
806 |
|
|
807 |
+ |
#ifdef IS_MPI |
808 |
+ |
sprintf( checkPointMsg, |
809 |
+ |
"Successfully created the bends list.\n" ); |
810 |
+ |
MPIcheckPoint(); |
811 |
+ |
#endif // is_mpi |
812 |
+ |
|
813 |
+ |
|
814 |
|
the_ff->initializeBends( the_bends ); |
815 |
|
} |
816 |
|
|