typedef struct {
int at_i,at_j; /* Atom type # for i and j */
int eObs; /* Observable to couple to */
- bool bPrint; /* Does this struct have to be printed */
+ gmx_bool bPrint; /* Does this struct have to be printed */
real c6,c12; /* Actual value of params */
real xi_6,xi_12; /* Constants for coupling C6 and C12 */
} t_coupl_LJ;
typedef struct {
int at_i,at_j; /* Atom type # for i and j */
int eObs; /* Observable to couple to */
- bool bPrint; /* Does this struct have to be printed */
+ gmx_bool bPrint; /* Does this struct have to be printed */
real a,b,c; /* Actual value of params */
real xi_a,xi_b,xi_c; /* Constants for coupling A, B and C */
} t_coupl_BU;
typedef struct {
int at_i; /* Atom type */
int eObs; /* Observable to couple to */
- bool bPrint; /* Does this struct have to be printed */
+ gmx_bool bPrint; /* Does this struct have to be printed */
real Q; /* Actual value of charge */
real xi_Q; /* Constant for coupling Q */
} t_coupl_Q;
real act_value[eoObsNR];
real av_value [eoObsNR];
real ref_value[eoObsNR];
- bool bObsUsed[eoObsNR];
+ gmx_bool bObsUsed[eoObsNR];
int nLJ,nBU,nQ,nIP;
t_coupl_LJ *tcLJ;
t_coupl_BU *tcBU;
t_coupl_Q *tcQ;
t_coupl_iparams *tIP;
int nmemory;
- bool bInter;
- bool bVirial;
+ gmx_bool bInter;
+ gmx_bool bVirial;
int combrule;
} t_coupl_rec;
extern void do_coupling(FILE *log,const output_env_t oenv,int nfile,
const t_filenm fnm[],
t_coupl_rec *tcr,real t,int step,real ener[],
- t_forcerec *fr,t_inputrec *ir,bool bMaster,
+ t_forcerec *fr,t_inputrec *ir,gmx_bool bMaster,
t_mdatoms *md,t_idef *idef,real mu_aver,int nmols,
t_commrec *cr,matrix box,tensor virial,
tensor pres,rvec mu_tot,
- rvec x[],rvec f[],bool bDoIt);
+ rvec x[],rvec f[],gmx_bool bDoIt);
/* CODE TO ADD SPECIAL 2-DIMENSIONAL LENNARD-JONES CORRECTION TO FORCES AND ENERGY */
extern void do_glas(FILE *log,int start,int homenr,rvec x[],rvec f[],
typedef struct {
real tol,f_max,npow,epot,fac_epot,fac_pres,fac_msf,pres;
int molsize,nmol;
- bool bComb,bVerbose,bLogEps;
+ gmx_bool bComb,bVerbose,bLogEps;
} t_ffscan;
-extern bool update_forcefield(FILE *fplog,
+extern gmx_bool update_forcefield(FILE *fplog,
int nfile,const t_filenm fnm[],t_forcerec *fr,
int natoms,rvec x[],matrix box);
/* Modify the parameters. Return TRUE when the scan is finished. */
-extern bool print_forcefield(FILE *fp,real ener[],int natoms,rvec f[],
+extern gmx_bool print_forcefield(FILE *fp,real ener[],int natoms,rvec f[],
rvec fshake[],rvec x[],t_block *mols,real mass[],
tensor pres);
/* Print results. Return TRUE when the scan is finished. */