4 |
|
OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff , |
5 |
|
MinimizerParameterSet * param) |
6 |
|
:RealIntegrator(theInfo, the_ff), bVerbose(false), bShake(true){ |
7 |
+ |
dumpOut = NULL; |
8 |
+ |
statOut = NULL; |
9 |
|
|
10 |
|
tStats = new Thermo(info); |
11 |
< |
dumpOut = new DumpWriter(info); |
10 |
< |
statOut = new StatWriter(info); |
11 |
> |
|
12 |
|
|
13 |
|
paramSet = param; |
14 |
|
|
22 |
|
|
23 |
|
OOPSEMinimizer::~OOPSEMinimizer(){ |
24 |
|
delete tStats; |
25 |
< |
delete dumpOut; |
26 |
< |
delete statOut; |
25 |
> |
if(dumpOut) |
26 |
> |
delete dumpOut; |
27 |
> |
if(statOut) |
28 |
> |
delete statOut; |
29 |
|
delete paramSet; |
30 |
|
} |
31 |
|
|
695 |
|
|
696 |
|
if (bVerbose) |
697 |
|
printMinimizerInfo(); |
698 |
+ |
|
699 |
+ |
dumpOut = new DumpWriter(info); |
700 |
+ |
statOut = new StatWriter(info); |
701 |
|
|
702 |
|
init(); |
703 |
|
|