Warn of unused variables in C++ code

[alexxy/gromacs.git] / src / gromacs / mdlib / coupling.c

diff --git a/src/gromacs/mdlib/coupling.c b/src/gromacs/mdlib/coupling.c
index feb2bdeb47cdddfb6619b03b5af0af12079ce158..ec8b8fe9d1b7aa551576a488ba2de4edc5d623e7 100644 (file)
--- a/src/gromacs/mdlib/coupling.c
+++ b/src/gromacs/mdlib/coupling.c
@@ -52,6 +52,37 @@
 
 #define NTROTTERPARTS 3
 
+/* Suzuki-Yoshida Constants, for n=3 and n=5, for symplectic integration  */
+/* for n=1, w0 = 1 */
+/* for n=3, w0 = w2 = 1/(2-2^-(1/3)), w1 = 1-2*w0 */
+/* for n=5, w0 = w1 = w3 = w4 = 1/(4-4^-(1/3)), w1 = 1-4*w0 */
+
+#define MAX_SUZUKI_YOSHIDA_NUM 5
+#define SUZUKI_YOSHIDA_NUM  5
+
+static const double sy_const_1[] = { 1. };
+static const double sy_const_3[] = { 0.828981543588751,-0.657963087177502,0.828981543588751 };
+static const double sy_const_5[] = { 0.2967324292201065,0.2967324292201065,-0.186929716880426,0.2967324292201065,0.2967324292201065 };
+
+static const double* sy_const[] = {
+    NULL,
+    sy_const_1,
+    NULL,
+    sy_const_3,
+    NULL,
+    sy_const_5
+};
+
+/*
+static const double sy_const[MAX_SUZUKI_YOSHIDA_NUM+1][MAX_SUZUKI_YOSHIDA_NUM+1] = {
+    {},
+    {1},
+    {},
+    {0.828981543588751,-0.657963087177502,0.828981543588751},
+    {},
+    {0.2967324292201065,0.2967324292201065,-0.186929716880426,0.2967324292201065,0.2967324292201065}
+};*/
+
 /* these integration routines are only referenced inside this file */
 static void NHC_trotter(t_grpopts *opts,int nvar, gmx_ekindata_t *ekind,real dtfull,
                         double xi[],double vxi[], double scalefac[], real *veta, t_extmass *MassQ, gmx_bool bEkinAveVel)