Notification & Fix - Fortran Type Mismatch

[Chris Barnett]

Dear All,

I came across the following error when compiling the fortran API OpenMM examples:

call OpenMM_Context_getState(context, infoMask, state, 0)
1
Error: Type mismatch in argument 'enforceperiodicbox' at (1); passed TYPE(openmm_state) to INTEGER(4)

The ordering of the arguments in the API (/usr/local/openmm/include/OpenMMFortranModule.f90) and in the example are shuffled.

To fix, either place arguments as per API or specify the argument names as you pass.

Shuffle Fix:
HelloArgonInFortran.f90
70c70

Code: Select all

<         call OpenMM_Context_getState(context, OpenMM_State_Positions, state, 0)
---
>         call OpenMM_Context_getState(context, OpenMM_State_Positions, 0, state)

HelloSodiumChlorideInFortran.f90
282c282

Code: Select all

<     call OpenMM_Context_getState(context, infoMask, state, 0) 
---
>     call OpenMM_Context_getState(context, infoMask, 0, state) 

Argument Name Specification fix:
HelloArgonInFortran.f90
70c70,72

Code: Select all

<         call OpenMM_Context_getState(context, OpenMM_State_Positions, state, 0)
---
>         call OpenMM_Context_getState(target=context, &
>               types=OpenMM_State_Positions, result=state, &
>               enforcePeriodicBox=0)

HelloSodiumChlorideInFortran.f90
282c282,283

Code: Select all

<     call OpenMM_Context_getState(context, infoMask, state, 0) 
---
>     call OpenMM_Context_getState(target=context, types=infoMask, &
>                          result=state, enforcePeriodicBox=0) 

[Michael Garrahan]

I agree with the suggested fix but would substitute OpenMM_False for 0.

[Peter Eastman]

Thanks! Mike sent me a patch to make the ordering consistent with the C API. I've checked it in, and fixed the examples accordingly.

Peter