typedef struct {
/* Domain Decomposition */
- bool bDomDec;
+ gmx_bool bDomDec;
/* PBC stuff */
int ePBC;
- bool bMolPBC;
+ gmx_bool bMolPBC;
int rc_scaling;
rvec posres_com;
rvec posres_comB;
- bool UseOptimizedKernels;
+ gmx_bool UseOptimizedKernels;
/* Use special N*N kernels? */
- bool bAllvsAll;
+ gmx_bool bAllvsAll;
/* Private work data */
void *AllvsAll_work;
void *AllvsAll_workgb;
real fudgeQQ;
/* Table stuff */
- bool bcoultab;
- bool bvdwtab;
+ gmx_bool bcoultab;
+ gmx_bool bvdwtab;
/* The normal tables are in the nblists struct(s) below */
t_forcetable tab14; /* for 1-4 interactions only */
int sc_power;
real sc_sigma6_def;
real sc_sigma6_min;
- bool bSepDVDL;
+ gmx_bool bSepDVDL;
/* NS Stuff */
int eeltype;
* It can be set to esolNO to disable all water optimization */
int solvent_opt;
int nWatMol;
- bool bGrid;
- bool bExcl_IntraCGAll_InterCGNone;
+ gmx_bool bGrid;
+ gmx_bool bExcl_IntraCGAll_InterCGNone;
cginfo_mb_t *cginfo_mb;
int *cginfo;
rvec *cg_cm;
* include shells are done, then after minimsation is converged the remaining
* forces are computed.
*/
- /* bool *bMask; */
+ /* gmx_bool *bMask; */
/* The number of charge groups participating in do_force_lowlevel */
int ncg_force;
int nalloc_force;
/* Twin Range stuff, f_twin has size natoms_force */
- bool bTwinRange;
+ gmx_bool bTwinRange;
int nlr;
rvec *f_twin;
/* Forces that should not enter into the virial summation:
* PPPM/PME/Ewald/posres
*/
- bool bF_NoVirSum;
+ gmx_bool bF_NoVirSum;
int f_novirsum_n;
int f_novirsum_nalloc;
rvec *f_novirsum_alloc;
tensor vir_el_recip;
/* PME/Ewald stuff */
- bool bEwald;
+ gmx_bool bEwald;
real ewaldcoeff;
ewald_tab_t ewald_table;
/* Non bonded Parameter lists */
int ntype; /* Number of atom types */
- bool bBHAM;
+ gmx_bool bBHAM;
real *nbfp;
/* Energy group pair flags */
real fc_stepsize;
/* Generalized born implicit solvent */
- bool bGB;
+ gmx_bool bGB;
/* Generalized born stuff */
real gb_epsilon_solvent;
/* Table data for GB */
* Only the energy difference due to the addition of the last molecule
* should be calculated.
*/
- bool n_tpi;
+ gmx_bool n_tpi;
/* Neighbor searching stuff */
gmx_ns_t ns;
/* QMMM stuff */
- bool bQMMM;
+ gmx_bool bQMMM;
t_QMMMrec *qr;
/* QM-MM neighborlists */