#include "mdatoms.h"
static real phi_sr(FILE *log,int nj,rvec x[],real charge[],real rc,real r1,
- rvec box, real phi[],t_block *excl,rvec f_sr[],bool bOld)
+ rvec box, real phi[],t_block *excl,rvec f_sr[],gmx_bool bOld)
{
int i,j,k,m,ni,i1,i2;
real pp,r2,R,R_1,R_2,rc2;
return vsr;
}
-void calc_ener(FILE *fp,char *title,bool bHeader,int nmol,
+void calc_ener(FILE *fp,char *title,gmx_bool bHeader,int nmol,
int natoms,real phi[],real charge[],t_block *excl)
{
int i,i1,i2,j,k;
gmx_fio_fclose(fp);
}
-void test_pppm(FILE *log, bool bVerbose,
- bool bGenerGhat, char *ghatfn,
+void test_pppm(FILE *log, gmx_bool bVerbose,
+ gmx_bool bGenerGhat, char *ghatfn,
t_atoms *atoms, t_inputrec *ir,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], real phi_s[],
int nmol, t_commrec *cr,
- bool bOld, t_block *cgs)
+ gmx_bool bOld, t_block *cgs)
{
char buf[256];
real ener;
write_pqr(buf,atoms,x,phi,0);
}
-void test_poisson(FILE *log, bool bVerbose,
+void test_poisson(FILE *log, gmx_bool bVerbose,
t_atoms *atoms, t_inputrec *ir,
rvec x[], rvec f[],
real charge[], rvec box,
real phi[], real phi_s[],
int nmol, t_commrec *cr,
- bool bFour, rvec f_four[],
- real phi_f[], bool bOld)
+ gmx_bool bFour, rvec f_four[],
+ real phi_f[], gmx_bool bOld)
{
char buf[256];
real ener;
void test_four(FILE *log,int NFILE,t_filenm fnm[],t_atoms *atoms,
t_inputrec *ir,rvec x[],rvec f[],rvec box,real charge[],
real phi_f[],real phi_s[],int nmol,t_commrec *cr,
- bool bOld,bool bOldEwald)
+ gmx_bool bOld,gmx_bool bOldEwald)
{
int i;
real energy;
calc_ener(log,"Fourier+SR",FALSE,nmol,atoms->nr,phi_f,charge,&atoms->excl);
}
-static void print_opts(FILE *fp,t_inputrec *ir,bool bFour)
+static void print_opts(FILE *fp,t_inputrec *ir,gmx_bool bFour)
{
- fprintf(fp,"Ewald solution: %s\n",bool_names[bFour]);
+ fprintf(fp,"Ewald solution: %s\n",gmx_bool_names[bFour]);
fprintf(fp,"r1: %10.3e\n",ir->rcoulomb_switch);
fprintf(fp,"rc: %10.3e\n",ir->rcoulomb);
if (bFour)
real t,lambda,vsr,*charge,*phi_f,*phi_pois,*phi_s,*phi_p3m,*rho;
output_env_t oenv;
- static bool bFour=FALSE,bVerbose=FALSE,bGGhat=FALSE,bPPPM=TRUE,
+ static gmx_bool bFour=FALSE,bVerbose=FALSE,bGGhat=FALSE,bPPPM=TRUE,
bPoisson=FALSE,bOld=FALSE,bOldEwald=TRUE;
static int nprocs = 1;
static t_pargs pa[] = {