new pse handling

diff --git a/mdrun.c b/mdrun.c
index 58999011b8a6acf9ac77b08988e47d47e84d203f..dd8679eb806f6af6ec433d5a646a055f71b55be5 100644 (file)
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,6 +17,11 @@
 #include "potentials/tersoff.h"
 #endif
 
+/* pse */
+#define PSE_MASS
+#include "pse.h"
+#undef PSE_MASS
+
 #define ME     "[mdrun]"
 
 /*

diff --git a/pse.h b/pse.h
index 3391d2676f548bac70a61d3e434ea038e5ea0d9a..c746f2dc8922394576c07a2b05f90e032658a5c5 100644 (file)
--- a/pse.h
+++ b/pse.h
@@ -7,6 +7,7 @@
 
 #include "moldyn.h"
 
+#ifdef PSE_MASS
 static double pse_mass[]={
        0,
        0,
@@ -28,7 +29,9 @@ static double pse_mass[]={
        0,
        0,
 };
+#endif
 
+#ifdef PSE_LC
 static double pse_lc[]={
        0,
        0,
@@ -50,7 +53,9 @@ static double pse_lc[]={
        0,
        0,
 };
+#endif
 
+#ifdef PSE_NAME
 static char *pse_name[]={
        "*",
        "H",
@@ -72,7 +77,9 @@ static char *pse_name[]={
        "Cl",
        "Ar",
 };
+#endif
 
+#ifdef PSE_COL
 static char *pse_col[]={
        "*",
        "White",
@@ -94,4 +101,5 @@ static char *pse_col[]={
        "Cl",
        "Ar",
 };
+#endif