/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* GROningen Mixture of Alchemy and Childrens' Stories
*/
#endif
#define p2(x) ((x)*(x))
-#define p3(x) ((x)*(x)*(x))
-#define p4(x) ((x)*(x)*(x)*(x))
+#define p3(x) ((x)*(x)*(x))
+#define p4(x) ((x)*(x)*(x)*(x))
-static real A,A_3,B,B_4,C,c1,c2,c3,c4,c5,c6,One_4pi,FourPi_V,Vol,N0;
+static real A, A_3, B, B_4, C, c1, c2, c3, c4, c5, c6, One_4pi, FourPi_V, Vol, N0;
#ifdef GMX_THREAD_MPI
-static tMPI_Thread_mutex_t shift_mutex=TMPI_THREAD_MUTEX_INITIALIZER;
+static tMPI_Thread_mutex_t shift_mutex = TMPI_THREAD_MUTEX_INITIALIZER;
#endif
-void set_shift_consts(FILE *log,real r1,real rc,rvec box,t_forcerec *fr)
+void set_shift_consts(FILE *log, real r1, real rc, rvec box, t_forcerec *fr)
{
#ifdef GMX_THREAD_MPI
- /* at the very least we shouldn't allow multiple threads to set these
- simulataneously */
- tMPI_Thread_mutex_lock(&shift_mutex);
+ /* at the very least we shouldn't allow multiple threads to set these
+ simulataneously */
+ tMPI_Thread_mutex_lock(&shift_mutex);
#endif
- /* A, B and C are recalculated in tables.c */
- if (r1 < rc) {
- A = (2*r1-5*rc)/(p3(rc)*p2(rc-r1));
- B = (4*rc-2*r1)/(p3(rc)*p3(rc-r1));
- /*C = (10*rc*rc-5*rc*r1+r1*r1)/(6*rc*rc); Hermans Eq. not correct */
- }
- else
- gmx_fatal(FARGS,"r1 (%f) >= rc (%f) in %s, line %d",
- r1,rc,__FILE__,__LINE__);
+ /* A, B and C are recalculated in tables.c */
+ if (r1 < rc)
+ {
+ A = (2*r1-5*rc)/(p3(rc)*p2(rc-r1));
+ B = (4*rc-2*r1)/(p3(rc)*p3(rc-r1));
+ /*C = (10*rc*rc-5*rc*r1+r1*r1)/(6*rc*rc); Hermans Eq. not correct */
+ }
+ else
+ {
+ gmx_fatal(FARGS, "r1 (%f) >= rc (%f) in %s, line %d",
+ r1, rc, __FILE__, __LINE__);
+ }
- A_3 = A/3.0;
- B_4 = B/4.0;
- C = 1/rc-A_3*p3(rc-r1)-B_4*p4(rc-r1);
- N0 = 2.0*M_PI*p3(rc)*p3(rc-r1);
+ A_3 = A/3.0;
+ B_4 = B/4.0;
+ C = 1/rc-A_3*p3(rc-r1)-B_4*p4(rc-r1);
+ N0 = 2.0*M_PI*p3(rc)*p3(rc-r1);
- Vol =(box[XX]*box[YY]*box[ZZ]);
- FourPi_V=4.0*M_PI/Vol;
+ Vol = (box[XX]*box[YY]*box[ZZ]);
+ FourPi_V = 4.0*M_PI/Vol;
- if (debug) {
- fprintf(debug,"Constants for short-range and fourier stuff:\n"
- "r1 = %10.3f, rc = %10.3f\n"
- "A = %10.3e, B = %10.3e, C = %10.3e, FourPi_V = %10.3e\n",
- r1,rc,A,B,C,FourPi_V);
- }
+ if (debug)
+ {
+ fprintf(debug, "Constants for short-range and fourier stuff:\n"
+ "r1 = %10.3f, rc = %10.3f\n"
+ "A = %10.3e, B = %10.3e, C = %10.3e, FourPi_V = %10.3e\n",
+ r1, rc, A, B, C, FourPi_V);
+ }
- /* Constants derived by Mathematica */
- c1 = -40*rc*rc + 50*rc*r1 - 16*r1*r1;
- c2 = 60*rc - 30*r1;
- c3 = -10*rc*rc*rc + 20*rc*rc*r1 - 13*rc*r1*r1 + 3*r1*r1*r1;
- c4 = -20*rc*rc + 40*rc*r1 - 14*r1*r1;
- c5 = -c2;
- c6 = -5*rc*rc*r1 + 7*rc*r1*r1 - 2*r1*r1*r1;
+ /* Constants derived by Mathematica */
+ c1 = -40*rc*rc + 50*rc*r1 - 16*r1*r1;
+ c2 = 60*rc - 30*r1;
+ c3 = -10*rc*rc*rc + 20*rc*rc*r1 - 13*rc*r1*r1 + 3*r1*r1*r1;
+ c4 = -20*rc*rc + 40*rc*r1 - 14*r1*r1;
+ c5 = -c2;
+ c6 = -5*rc*rc*r1 + 7*rc*r1*r1 - 2*r1*r1*r1;
- if (debug) {
- fprintf(debug,"c1 = %10.3e, c2 = %10.3e, c3 = %10.3e\n"
- "c4 = %10.3e, c5 = %10.3e, c6 = %10.3e, N0 = %10.3e\n",
- c1,c2,c3,c4,c5,c6,N0);
- }
-
- One_4pi = 1.0/(4.0*M_PI);
+ if (debug)
+ {
+ fprintf(debug, "c1 = %10.3e, c2 = %10.3e, c3 = %10.3e\n"
+ "c4 = %10.3e, c5 = %10.3e, c6 = %10.3e, N0 = %10.3e\n",
+ c1, c2, c3, c4, c5, c6, N0);
+ }
+
+ One_4pi = 1.0/(4.0*M_PI);
#ifdef GMX_THREAD_MPI
- tMPI_Thread_mutex_unlock(&shift_mutex);
+ tMPI_Thread_mutex_unlock(&shift_mutex);
#endif
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff