#ifndef _inputrec_h_
#define _inputrec_h_
+#include <stdio.h>
-#include "simple.h"
-#include "enums.h"
-#include "../sysstuff.h"
-#include "../../swap/enums.h"
+#include "gromacs/legacyheaders/types/enums.h"
+#include "gromacs/legacyheaders/types/simple.h"
+#include "gromacs/swap/enums.h"
#ifdef __cplusplus
extern "C" {
valid value if positive) */
int init_fep_state; /* the initial number of the state */
double delta_lambda; /* change of lambda per time step (fraction of (0.1) */
- gmx_bool bPrintEnergy; /* Whether to print the energy in the dhdl */
+ int edHdLPrintEnergy; /* print no, total or potential energies in dhdl */
int n_lambda; /* The number of foreign lambda points */
double **all_lambda; /* The array of all lambda values */
int lambda_neighbors; /* The number of neighboring lambda states to
t_pull_coord *coord; /* the pull coordinates */
/* Variables not present in mdp, but used at run time */
- t_pull_group *dyna; /* dynamic groups for use with local constraints */
- rvec *rbuf; /* COM calculation buffer */
- dvec *dbuf; /* COM calculation buffer */
- double *dbuf_cyl; /* cylinder ref. groups COM calculation buffer */
+ t_pull_group *dyna; /* dynamic groups for use with local constraints */
+ gmx_bool bSetPBCatoms; /* Do we need to set x_pbc for the groups? */
- FILE *out_x; /* output file for pull data */
- FILE *out_f; /* output file for pull data */
+ rvec *rbuf; /* COM calculation buffer */
+ dvec *dbuf; /* COM calculation buffer */
+ double *dbuf_cyl; /* cylinder ref. groups COM calculation buffer */
+
+ FILE *out_x; /* output file for pull data */
+ FILE *out_f; /* output file for pull data */
} t_pull;