virial calc define + default amount threads -> 2

[physik/posic.git] / mdrun.h

diff --git a/mdrun.h b/mdrun.h
index 90300726b409d0ce017db75d15fd5860b099375a..71c4d83d36ef95e67b17ef7e5d6c7c89349427b2 100644 (file)
--- a/mdrun.h
+++ b/mdrun.h
@@ -78,6 +78,9 @@ typedef struct s_mdrun {
        int lz;
        u8 lattice;                             // type of lattice
 
        int lz;
        u8 lattice;                             // type of lattice
 

+       int fill_element;
+       u8 fill_brand;
+

        u8 sattr;                               // system attributes
        double temperature;                     // temperature
        double pressure;                        // pressure
        u8 sattr;                               // system attributes
        double temperature;                     // temperature
        double pressure;                        // pressure


@@ -147,6 +150,7 @@ typedef struct s_anneal_params {
        int runs;
        int count;
        double dt;
        int runs;
        int count;
        double dt;

+       int interval;

 } t_anneal_params;
 
 typedef struct s_chaattr_params {
 } t_anneal_params;
 
 typedef struct s_chaattr_params {