/*
- *
+ *
* 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
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+ *
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
typedef real *splinevec[DIM];
-enum { GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD };
+enum {
+ GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD
+};
-int gmx_pme_init(gmx_pme_t *pmedata,t_commrec *cr,
- int nnodes_major,int nnodes_minor,
- t_inputrec *ir,int homenr,
+int gmx_pme_init(gmx_pme_t *pmedata, t_commrec *cr,
+ int nnodes_major, int nnodes_minor,
+ t_inputrec *ir, int homenr,
gmx_bool bFreeEnergy, gmx_bool bReproducible, int nthread);
/* Initialize the pme data structures resepectively.
* Return value 0 indicates all well, non zero is an error code.
*/
int gmx_pme_reinit(gmx_pme_t * pmedata,
- t_commrec * cr,
- gmx_pme_t pme_src,
- const t_inputrec * ir,
- ivec grid_size);
+ t_commrec * cr,
+ gmx_pme_t pme_src,
+ const t_inputrec * ir,
+ ivec grid_size);
/* As gmx_pme_init, but takes most settings, except the grid, from pme_src */
-
-int gmx_pme_destroy(FILE *log,gmx_pme_t *pmedata);
+
+int gmx_pme_destroy(FILE *log, gmx_pme_t *pmedata);
/* Destroy the pme data structures resepectively.
* Return value 0 indicates all well, non zero is an error code.
*/
#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
int gmx_pme_do(gmx_pme_t pme,
- int start, int homenr,
- rvec x[], rvec f[],
- real chargeA[], real chargeB[],
- matrix box, t_commrec *cr,
- int maxshift_x, int maxshift_y,
- t_nrnb *nrnb, gmx_wallcycle_t wcycle,
- matrix lrvir, real ewaldcoeff,
- real *energy, real lambda,
- real *dvdlambda, int flags);
-/* Do a PME calculation for the long range electrostatics.
+ int start, int homenr,
+ rvec x[], rvec f[],
+ real chargeA[], real chargeB[],
+ matrix box, t_commrec *cr,
+ int maxshift_x, int maxshift_y,
+ t_nrnb *nrnb, gmx_wallcycle_t wcycle,
+ matrix lrvir, real ewaldcoeff,
+ real *energy, real lambda,
+ real *dvdlambda, int flags);
+/* Do a PME calculation for the long range electrostatics.
* flags, defined above, determine which parts of the calculation are performed.
* Return value 0 indicates all well, non zero is an error code.
*/
int gmx_pmeonly(gmx_pme_t pme,
- t_commrec *cr, t_nrnb *mynrnb,
- gmx_wallcycle_t wcycle,
- real ewaldcoeff, gmx_bool bGatherOnly,
- t_inputrec *ir);
-/* Called on the nodes that do PME exclusively (as slaves)
+ t_commrec *cr, t_nrnb *mynrnb,
+ gmx_wallcycle_t wcycle,
+ real ewaldcoeff, gmx_bool bGatherOnly,
+ t_inputrec *ir);
+/* Called on the nodes that do PME exclusively (as slaves)
*/
-void gmx_pme_calc_energy(gmx_pme_t pme,int n,rvec *x,real *q,real *V);
+void gmx_pme_calc_energy(gmx_pme_t pme, int n, rvec *x, real *q, real *V);
/* Calculate the PME grid energy V for n charges with a potential
* in the pme struct determined before with a call to gmx_pme_do
* with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
/* Initialize the PME-only side of the PME <-> PP communication */
void gmx_pme_send_q(t_commrec *cr,
- gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
- int maxshift_x, int maxshift_y);
+ gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
+ int maxshift_x, int maxshift_y);
/* Send the charges and maxshift to out PME-only node. */
void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
- gmx_bool bFreeEnergy, real lambda,
- gmx_bool bEnerVir,
- gmx_large_int_t step);
+ gmx_bool bFreeEnergy, real lambda,
+ gmx_bool bEnerVir,
+ gmx_large_int_t step);
/* Send the coordinates to our PME-only node and request a PME calculation */
void gmx_pme_send_finish(t_commrec *cr);
/* Tell our PME-only node to switch to a new grid size */
void gmx_pme_receive_f(t_commrec *cr,
- rvec f[], matrix vir,
- real *energy, real *dvdlambda,
- float *pme_cycles);
+ rvec f[], matrix vir,
+ real *energy, real *dvdlambda,
+ float *pme_cycles);
/* PP nodes receive the long range forces from the PME nodes */
int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
- real **chargeA, real **chargeB,
- matrix box, rvec **x,rvec **f,
- int *maxshift_x, int *maxshift_y,
- gmx_bool *bFreeEnergy, real *lambda,
- gmx_bool *bEnerVir,
- gmx_large_int_t *step,
- ivec grid_size, real *ewaldcoeff);
+ real **chargeA, real **chargeB,
+ matrix box, rvec **x, rvec **f,
+ int *maxshift_x, int *maxshift_y,
+ gmx_bool *bFreeEnergy, real *lambda,
+ gmx_bool *bEnerVir,
+ gmx_large_int_t *step,
+ ivec grid_size, real *ewaldcoeff);
;
/* Receive charges and/or coordinates from the PP-only nodes.
* Returns the number of atoms, or -1 when the run is finished.
*/
void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
- rvec *f, matrix vir,
- real energy, real dvdlambda,
- float cycles);
+ rvec *f, matrix vir,
+ real energy, real dvdlambda,
+ float cycles);
/* Send the PME mesh force, virial and energy to the PP-only nodes */
#ifdef __cplusplus
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff