+++ AmberTools/src/nab/embed.c @@ -98,7 +98,7 @@ static int seed = -1; static REAL_T pencut = -1.0; /* if >= zero, print energy contributions */ REAL_T rand2(); -REAL_T gauss(REAL_T *, REAL_T *); +REAL_T gauss2(REAL_T *, REAL_T *); REAL_T vdw_radius( BOUNDS_T *, int ); /* the user interface */ @@ -1126,7 +1126,7 @@ static REAL_T g_rdist(REAL_T lb, REAL_T ub) mu = lb + 0.65 * (ub - lb); sigma = (ub - lb) / 4.0; - d = gauss(&mu, &sigma); + d = gauss2(&mu, &sigma); if (d < lb) d = lb; if (d > ub) --- AmberTools/src/nab/symbol.c +++ AmberTools/src/nab/symbol.c @@ -174,7 +174,7 @@ static SYMREC_T ssyms[] = { FALSE, FALSE, FALSE, 0, NULL, NULL, NULL, NULL, NULL, 0 }, { "ftime", T_STRING, C_FUNC, K_SCALAR, S_SYSTEM, CC_CC, FALSE, FALSE, FALSE, 0, NULL, NULL, NULL, NULL, NULL, 0 }, - { "gauss", T_FLOAT, C_FUNC, K_SCALAR, S_SYSTEM, CC_NAB, + { "gauss2", T_FLOAT, C_FUNC, K_SCALAR, S_SYSTEM, CC_NAB, FALSE, FALSE, FALSE, 0, NULL, NULL, NULL, NULL, NULL, 0 }, { "geodesics", T_INT, C_FUNC, K_SCALAR, S_SYSTEM, CC_CC, FALSE, FALSE, FALSE, 0, NULL, NULL, NULL, NULL, NULL, 0 }, --- AmberTools/src/sff/rand2.c +++ AmberTools/src/sff/rand2.c @@ -124,7 +124,7 @@ REAL_T rand2( void ) return rand2a( &seed3 ); } -REAL_T gauss( REAL_T *mean, REAL_T *sd ) +REAL_T gauss2( REAL_T *mean, REAL_T *sd ) { return gaussa( mean, sd, &seed3 ); } --- AmberTools/src/sff/sff.c +++ AmberTools/src/sff/sff.c @@ -284,7 +284,7 @@ int rattle(REAL_T, REAL_T *, REAL_T *, REAL_T *, REAL_T *); int rattle2(REAL_T, REAL_T *, REAL_T *, REAL_T *); -REAL_T gauss(REAL_T *, REAL_T *); +REAL_T gauss2(REAL_T *, REAL_T *); REAL_T second(void); @@ -2125,7 +2125,7 @@ int md(int n, int maxstep, REAL_T * x, REAL_T * f, REAL_T * v, v[i] = 0.0; } else { sd = sqrt(2. * boltz2 * tempi * minv[i]); - v[i] = gauss(&zero, &sd); + v[i] = gauss2(&zero, &sd); ekin += v[i] * v[i] / minv[i]; } } @@ -2160,7 +2160,7 @@ int md(int n, int maxstep, REAL_T * x, REAL_T * f, REAL_T * v, } else { sqrmass[i] = 1.0 / sqrt(minv[i]); sd = sdfac * sqrmass[i]; - accel[i] = (-f[i] + gauss(&zero, &sd)) * minv[i] * dt5; + accel[i] = (-f[i] + gauss2(&zero, &sd)) * minv[i] * dt5; } } } @@ -2224,7 +2224,7 @@ int md(int n, int maxstep, REAL_T * x, REAL_T * f, REAL_T * v, for (i = 0; i < n; i++) { if (!frozen[i / dim]) { sd = sdfac * sqrmass[i]; - accel[i] = (-f[i] + gauss(&zero, &sd)) * minv[i] * dt5; + accel[i] = (-f[i] + gauss2(&zero, &sd)) * minv[i] * dt5; v[i] = (v[i] + accel[i]) * c_implic; } }