On Fri, Jun 29, 2012, Jio M wrote:
>
> command is: set w1 box {188 191 166}
>
>
> earlier I used to get box angles 90 90 90 in inprcrd and prmtop but
> I am not getting it now as shown below.
I can't find which older code might have worked here, but the current code
is not setting the box angle when "set <unit> box" is executed. If you create
a new unit, then the default box angle is 90, but this doesn't get done if
you use the "set" command to modify an existing unit.
Here is a proposed patch:
--- AmberTools/src/leap/src/leap/unit.c
+++ AmberTools/src/leap/src/leap/unit.c
.. -1450,6 +1450,7 .. ASSOC aAssoc;
case ODOUBLEid:
dX = dODouble(oAttr);
UnitSetBox( uUnit, dX, dX, dX );
+ UnitSetBeta( uUnit, 90.0*DEGTORAD );
UnitSetUseBox( uUnit, TRUE );
break;
case LISTid:
.. -1471,6 +1472,7 .. ASSOC aAssoc;
if ( i==3 ) {
UnitSetBox( uUnit, daVector[0], daVector[1], daVector[2] );
UnitSetUseBox( uUnit, TRUE );
+ UnitSetBeta( uUnit, 90.0*DEGTORAD );
}
break;
case NULLid:
....dac
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Received on Fri Jun 29 2012 - 09:30:02 PDT
