Fixed the execution order in OpenMM so that the generated trajectory frames correspon...

[alexxy/gromacs.git] / src / kernel / openmm_wrapper.h

diff --git a/src/kernel/openmm_wrapper.h b/src/kernel/openmm_wrapper.h
index 359e5df2d4f0b895b2783186ddaa90c82d741366..16dd5856b8b4ebb3427d77c6cfdf5140d7f89d8a 100644 (file)
--- a/src/kernel/openmm_wrapper.h
+++ b/src/kernel/openmm_wrapper.h
@@ -49,6 +49,8 @@ void* openmm_init(FILE *fplog, const char *platformOptStr,
 
 void openmm_take_one_step(void* data);
 
+void openmm_take_steps(void* data, int nsteps);
+
 void openmm_copy_state(void *data,
                         t_state *state, double *time,
                         rvec f[], gmx_enerdata_t *enerd,
@@ -65,6 +67,8 @@ void* openmm_init(FILE *fplog, const char *platformOptStr,
 
 void openmm_take_one_step(void* data){}
 
+void openmm_take_steps(void* data, int nsteps){}
+
 void openmm_copy_state(void *data,
                         t_state *state, double *time,
                         rvec f[], gmx_enerdata_t *enerd,