Merge pull request #46 from molmod/MM3CAP_fix

MM3CAP_fix
molmod · Oct 15, 2018 · 2b04118 · 2b04118
2 parents efd8d52 + f333bb8
commit 2b04118
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/yaff/pes/grid.c b/yaff/pes/grid.c
@@ -28,6 +28,8 @@
 #include <stdio.h>
 #endif
 
+#include <math.h>
+
 #include "grid.h"
 
 

diff --git a/yaff/pes/pair_pot.c b/yaff/pes/pair_pot.c
@@ -317,8 +317,8 @@ double pair_fn_mm3cap(void *pair_data, long center_index, long other_index, doub
     else {
       exponent = 1.84e5*exp(-12.0*xmax);
       xmax *= xmax;
-      xmax *= 1/2.25*xmax*xmax;       
-      if (g != NULL) { 
+      xmax *= 1/2.25*xmax*xmax;
+      if (g != NULL) {
         *g =epsilon/d*(-12.0/sigma*exponent+6.0/d/xmax);
       }
       return epsilon*(5799.303156-12182.86986*x);
-Original file line number
+Diff line change
@@ Expand Up / @@ -28,6 +28,8 @@ @@
     #include <stdio.h>
     #endif
+    #include <math.h>
     #include "grid.h"
@@ Expand Down @@