Attachment 3903 Details for Bug 21629 – BALL-1.3.0-alt-gcc44.patch

[patch] BALL-1.3.0-alt-gcc44.patch

BALL-1.3.0-alt-gcc44.patch (text/plain), 1.48 KB, created by Michael Shigorin on 2009-09-19 19:57:06 MSD

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Creator: Michael Shigorin

Created: 2009-09-19 19:57:06 MSD

Size: 1.48 KB

patch

obsolete

>diff -Naur BALL-1.3.0-orig/source/MOLMEC/AMBER/amberNonBonded.C BALL-1.3.0/source/MOLMEC/AMBER/amberNonBonded.C
>--- BALL-1.3.0-orig/source/MOLMEC/AMBER/amberNonBonded.C	2009-09-17 21:50:39 +0000
>+++ BALL-1.3.0/source/MOLMEC/AMBER/amberNonBonded.C	2009-09-18 20:28:26 +0000
>@@ -892,9 +892,9 @@
> 		double cut_on_vdw_2 = SQR(cut_on_vdw_);
> 
> 		SwitchingCutOnOff cutoffs_es 
>-			= { cut_off_electrostatic_2, cut_on_electrostatic_2, inverse_distance_off_on_electrostatic_3_ };
>+			= { (float)cut_off_electrostatic_2, (float)cut_on_electrostatic_2, (float)inverse_distance_off_on_electrostatic_3_ };
> 		SwitchingCutOnOff cutoffs_vdw 
>-			= { cut_off_vdw_2, cut_on_vdw_2, inverse_distance_off_on_vdw_3_ };
>+			= { (float)cut_off_vdw_2, (float)cut_on_vdw_2, (float)inverse_distance_off_on_vdw_3_ };
> 
> 		// Define the different components of the non-bonded energy
> 		double vdw_energy = 0.0;
>diff -Naur BALL-1.3.0-orig/source/SCORING/COMPONENTS/vanDerWaals.C BALL-1.3.0/source/SCORING/COMPONENTS/vanDerWaals.C
>--- BALL-1.3.0-orig/source/SCORING/COMPONENTS/vanDerWaals.C	2009-09-17 21:50:39 +0000
>+++ BALL-1.3.0/source/SCORING/COMPONENTS/vanDerWaals.C	2009-09-18 21:04:13 +0000
>@@ -579,7 +579,7 @@
> 		inverse_distance_off_on_vdw_3 *= SQR(inverse_distance_off_on_vdw_3);
> 
> 		SwitchingCutOnOff cutoffs_vdw
>-			= { cut_off_vdw_2, cut_on_vdw_2, inverse_distance_off_on_vdw_3 };
>+			= { (float)cut_off_vdw_2, (float)cut_on_vdw_2, (float)inverse_distance_off_on_vdw_3 };
> 
> 		double vdw_energy_1_4 = 0.0;
> 		double vdw_energy = 0.0;

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Attachments on bug 21629: 3901 | 3902 | 3903